CAS 54-85-3 MFCD00006426-Isoniazid 异烟酰肼 TAO{mole}

Isoniazid 异烟酰肼

CAS 54-85-3 MFCD00006426

化学结构图

SMILES: NNC(=O)c1ccncc1

化学属性

Mol. Formula	C6H7N3O
Mol. Weight	137.14
Melting Point	171-173°C
TSCA	Yes
Solubility	14 G/100 ML (25 ºC)
Density	1.244
Stability	空气敏感
Flash Point	>250°C
Appearance	白色或类白色结晶性粉末、无臭，味微甜后苦，遇光渐变质。 Mp171.4℃。 1%水溶液pH5.5-6.5，溶液在pH4-5稳定，在中性或碱性溶液中易分解，光、热、氧加速分解。本品易溶于水(1：10)、溶于乙醇(1：50)、难溶于乙醚。动物实验证明，有致癌阳性报道。
Boiling Point	251.97 °C at 760 mmHg

别名和识别编码

Chemical Name	Isoniazid
CAS Number	54-85-3
Synonym	Isoniazid {LY} Isoniazid Isonicotinic Acid Hydrazide Isonicotinic Acid Vanillylidenehydrazide Phthivazide Tubazide Vanillylidenehydrazide, Isonicotinic Acid phthivazid {} {LY} Isoniazid {} {} {LY} Isoniazid {} {} {} {LY} Isoniazid {} {} {} {} {LY} Isoniazid {} {} {} {} {} {LY} Isoniazid {} {} {} {} {} {} {LY} Isoniazid {} {} {} {} {} {} {} {LY} Isoniazid {} {} {} {} {} {} {} {} {LY} Isoniazid {} {} {} {} {} {} {} {} {} {LY} Isoniazid {} {} {} {} {} {} {} {} {} {} {LY} Isoniazid {} {} {} {} {} {} {} {} {} {} {} {LY} Isoniazid {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {LY} Isoniazid {} {} {} {} {} {} {} {} {} {} {} {} {} { {} {} {} {} {} {} {} {} {} {} {} {} {} {LY} Isoniazid {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {LY} Isoniazid {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {LY} Isoniazid
MDL Number	MFCD00006426
Beilstein Registry Number	119374
EC Number	200-214-6
PubChem Substance ID	3767
Merck Number	5186
Reaxys-RN	119374
Chemical Name Translation	异烟酰肼
Wiswesser Line Notation	T6NJ DVMZ
LabNetwork Molecule ID	LN00221458
InChI	InChI=1S/C6H7N3O/c7-9-6(10)5-1-3-8-4-2-5/h1-4H,7H2,(H,9,10)
Canonical SMILES	O=C(C1=CC=NC=C1)NN

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分类

{SNA} A - K, Analytical Standards, Antibacterial, Antibiotics Standards, Antimycobacterial, Application Index, Cell Signaling Enzymes, Chemical Structure Class, Drug and Xenobiotic Metabolism, Multi-Drug Resistance and Drug Metabolism, Pharmaceuticals, Illicit Drugs & Alcohol, Pyridines and Pyrimidines, Spectrum of Activity, Substrates, Substrates, Inducers, Inhibitors, Wavelength Index, Xenobiotics and Drug Metabolism, 分析/色谱, 发光化合物及其检测, 抗生素, 生化试剂, 细胞信号转导和神经科学, 细胞生物学, 酶、抑制剂和底物
{SNA} A - K,
{SNA} Analytical Standards,
{SNA} A - K,

产品应用

生化研究。高效液相色谱荧光检定∆4(4上标)-3甾酮类。制药工业。

安全信息

WGK Germany3

RTECSNS1751850

GHS Symbol

Hazard statements

H302 Harmful if swallowed 吞食有害
H315 Causes skin irritation 会刺激皮肤

Signal word Warning

Personal Protective Equipment dust mask type N95 (US), Eyeshields, Gloves

Safety Statements

S26 In case of contact with eyes, rinse immediately with plenty of water and seek medical advice 眼睛接触后，立即用大量水冲洗并征求医生意见；
S36/37 Wear suitable protective clothing and gloves 穿戴适当的防护服和手套；
S36/37/39 Wear suitable protective clothing, gloves and eye/face protection 穿戴适当的防护服、手套和眼睛/面保护；
S37 Wear suitable gloves 戴适当手套；
S60 This material and its container must be disposed of as hazardous waste 该物质及其容器必须作为危险废物处置；

Risk Statements

R22 Harmful if swallowed 吞咽有害
R38 Irritating to skin 刺激皮肤

Storage condition 2-8°C, protect from light {LY} 2-8°C, protect from light Air Sensitive {} {LY} 2-8°C, protect from light {} {} {LY} 2-8°C, protect from light {} {} {} {LY} 2-8°C, protect from light {} {} {} {} {LY} 2-8°C, protect from light {} {} {} {} {} {LY} 2-8°C, protect from light {} {} {} {} {} {} {LY} 2-8°C, protect from light {} {} {} {} {} {} {} {LY} 2-8°C, protect from light {} {} {} {} {} {} {} {} {LY} 2-8°C, protect from light {} {} {} {} {} {} {} {} {} {LY} 2-8°C, protect from light {} {} {} {} {} {} {} {} {} {} {LY} 2-8°C, protect from light {} {} {} {} {} {} {} {} {} {} {} {LY} 2-8°C, protect from light {} {} {} {} {} {} {} {} {} {} {} {} {LY} 2-8°C, protect from light {} {} {} {} {} {} {} {} {} {} {} {} {} {LY} 2-8°C, protect from light {} {} {} {} {} {} {} {} {} {} {} {} {} {} {LY} 2-8°C, protect from light {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {LY} 2-8°C, protect from light {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {LY} 2-8°C, protect from

Hazard Codes Xn

Precautionary statements

P201 Obtain special instructions before use. 使用前获取专门指示。
P202 Do not handle until all safety precautions have been read and understood. 已阅读并理解所有的安全预防措施之前，切勿操作。
P203
P260 Do not breathe dust/fume/gas/mist/vapours/spray. 不要吸入粉尘/烟/气体/烟雾/蒸汽/喷雾。
P264 Wash hands thoroughly after handling. 处理后要彻底洗净双手。
P270 Do not eat, drink or smoke when using this product. 使用本产品时不要吃东西，喝水或吸烟。
P273 Avoid release to the environment. 避免释放到环境中。
P280 Wear protective gloves/protective clothing/eye protection/face protection. 戴防护手套/防护服/眼睛的保护物/面部保护物。
P281 Use personal protective equipment as required. 使用所需的个人防护装备。
P301+P312
P301+P312+P330
P301+P317
P302+P352
P305+P351+P338
P305+P351+P338+P337+P313
P307+P311
P308+P311
P308+P313
P308+P316
P314 Get medical advice/attention if you feel unwell. 获取医疗咨询/就医，如果你觉得不舒服
P318
P319
P321 Specific treatment (see … on this label). 具体治疗（见本标签上的）。
P330 Rinse mouth. 漱口
P332+P313
P332+P317
P362 Take off contaminated clothing and wash before reuse. 脱掉污染的衣服，清洗后方可重新使用
P362+P364
P405 Store locked up. 上锁保管。
P501 Dispose of contents/container to..… 处理内容物/容器.....

Packing GroupIII

UN Number 2811

TYPE OF TEST            : TD - Toxic dose (other than lowest)
ROUTE OF EXPOSURE       : Oral
SPECIES OBSERVED        : Rodent - mouse
DOSE/DURATION           : 15 gm/kg/30W-C
TOXIC EFFECTS :
   Tumorigenic - neoplastic by RTECS criteria
   Lungs, Thorax, or Respiration - tumors
REFERENCE :
   GANNA2 Gann.  Japanese Journal of Cancer Research.  (Tokyo, Japan)  V.1-75,
   1907-84.  For publisher information, see JJCREP.  Volume(issue)/page/year:
   51,83,1960

{haz

TYPE OF TEST            : TD - Toxic dose (other than lowest)
ROUTE OF EXPOSURE       : Oral
SPECIES OBSERVED        : Rodent - mouse
DOSE/DURATION           : 9 gm/kg/17W-I
TOXIC EFFECTS :
   Tumorigenic - neoplastic by RTECS criteria
   Lungs, Thorax, or Respiration - tumors
   Liver - tumors
REFERENCE :
   IJCNAW International Journal of Cancer.  (International Union Against
   Cancer, 3 rue

TYPE OF TEST            : TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE       : Oral
SPECIES OBSERVED        : Rodent - mouse
DOSE/DURATION           : 1892 mg/kg
                          multigenerations
TOXIC EFFECTS :
   Tumorigenic - Carcinogenic by RTECS criteria
   Reproductive - Tumorigenic effects - transplacental tumorigenesis
   Lungs, Thorax, or Respiration - tumors
REFERENCE :
   JCROD7 Journal of Cancer Research and Clinical Oncology.  (Springer-Verlag
   New York, Inc., Service Center, 44 Hartz Way, Secaucus, NJ 07094)  V.93-
   1979-  Volume(issue)/page/year: 105,258,1983

TYPE OF TEST            : TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE       : Oral
SPECIES OBSERVED        : Rodent - mouse
DOSE/DURATION           : 1892 mg/kg
                          multigenerations
TOXIC EFFECTS :
   Tumorigenic - Carcinogenic by RTECS criteria
   Reproductive - Tumorigenic effects - transplacental tumorigenesis
   Lungs, Thorax, or Respiration - tumors
REFERENCE :
   JCROD7 Journal of Cancer Resear

TYPE OF TEST            : LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE       : Intracerebral
SPECIES OBSERVED        : Rodent - rabbit
DOSE/DURATION           : >12 mg/kg
TOXIC EFFECTS :
   Behavioral - convulsions or effect on seizure threshold
   Behavioral - ataxia
REFERENCE :
   SZTPA5 Schweizerische Zeitschrift fuer Tuberkulose und Pneumonologie.
   (Basel, Switzerland)  V.1-18, 1944-61.  Volume(issue)/page/year: 9,226,1952

TYPE OF TEST            : LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE       : Intramuscular
SPECIES OBSERVED        : Rodent - guinea pig
DOSE/DURATION           : 255 mg/kg
TOXIC EFFECTS :
   Behavioral - convulsions or effect on seizure threshold
   Behavioral - ataxia
REFERENCE :
   SZTPA5 Schweizerische Zeitschrift fuer Tuberkulose und Pneumonologie.
   (Basel, Switzerland)  V.1-18, 1944-61.  Volume(issue)/page/year: 9,226,1952

TYPE OF TEST            : LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE

TYPE OF TEST            : LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE       : Oral
SPECIES OBSERVED        : Rodent - rat
DOSE/DURATION           : 1250 mg/kg
TOXIC EFFECTS :
   Details of toxic effects not reported other than lethal dose value
REFERENCE :
   ARZNAD Arzneimittel-Forschung. Drug Research.  (Editio Cantor Verlag,
   Postfach 1255, W-7960 Aulendorf, Fed. Rep. Ger.)  V.1-    1951-
   Volume(issue)/page/year: 26,409,1976

TYPE OF TEST            : LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE       : Intraperitoneal
SPECIES OBSERVED        : Rodent - rat
DOSE/DURATION           : 335 mg/kg
TOXIC EFFECTS :
   Behavioral - convulsions or effect on seizure threshold
   Behavioral - ataxia
REFERENCE :
   SZTPA5 Schweizerische Zeitschrift fuer Tuberkulose und Pneumonologie.
   (Basel, Switzerland)  V.1-18, 1944-61.  Volume(issue)/page/year: 9,226,1952

TYPE OF TEST

{hazard_co

TYPE OF TEST            : Mutation in microorganisms
TEST SYSTEM             : Bacteria - Salmonella typhimurium
DOSE/DURATION           : 1 mg/plate
REFERENCE :
   CRNGDP Carcinogenesis (London). (Oxford Univ. Press, Pinkhill House,
   Southfield Road, Eynsham, Oxford OX8 1JJ, UK)  V.1-    1980-
   Volume(issue)/page/year: 5,391,1984

TYPE OF TEST            : Gene conversion and mitotic recombination
TEST SYSTEM             : Yeast - Saccharomyces cerevisiae
DOSE/DURATION           : 25 mmol/L
REFERENCE :
   MUREAV Mutation Research.  (Elsevier Science Pub. B.V., POB 211, 1000 AE
   Amsterdam, Netherlands) V.1-    1964-  Volume(issue)/page/year: 91,215,1981

TYPE OF TEST            : DNA repair
TEST SYSTEM             : Microorganism - not otherwise specified
DOSE/DURATION           : 7 mg/plate
REFERENCE :
   BIZNAT Biologisches Zentralblatt.  (VEB Georg Thieme, Postfach 946, Leipzig
   DDR-7010, Ger. Dem. Rep.) V.1-    1881-  Volume(issue)/page/year:
   95,4

TYPE OF TEST            : Sister chromatid exchange
TEST SYSTEM             : Rodent - hamster Ovary
DOSE/DURATION           : 1 mmol/L
REFERENCE :
   MUREAV Mutation Research.  (Elsevier Science Pub. B.V., POB 211, 1000 AE
   Amsterdam, Netherlands) V.1-    1964-  Volume(issue)/page/year: 68,351,1979

TYPE OF TEST            : Mutation in microorganisms
TEST SYSTEM             : Microorganism - not otherwise specified
DOSE/DURATION           : 156 mg/L
REFERENCE :
   MUREAV Mutation Research.  (Elsevier Science Pub. B.V., POB 211, 1000 AE
   Amsterdam, Netherlands) V.1-    1964-  Vo

TYPE OF TEST            : Body fluid assay
TEST SYSTEM             : Rodent - rat Bacteria - Salmonella typhimurium
DOSE/DURATION           : 90 mg/kg
REFERENCE :
   MUREAV Mutation Research.  (Elsevier Science Pub. B.V., POB 211, 1000 AE
   Amsterdam, Netherlands) V.1-    1964-  Volume(issue)/page/year: 56,289,1978

TYPE OF TEST            :

TYPE OF TEST            : TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE       : Oral
SPECIES OBSERVED        : Rodent - rabbit
DOSE                    : 40 mg/kg
SEX/DURATION            : female 7-14 day(s) after conception
TOXIC EFFECTS :
   Reproductive - Fertility - post-implantation mortality (e.g. dead and/or
   resorbed implants per total number of implants)
   Reproductive - Fertility - litter size (e.g. # fetuses per litter; measured
   before birth)
REFERENCE :
   DPHFAK Dissertationes Pharmaceuticae et Pharmacologicae.  (Warsaw, Poland)
   V.18-2

TYPE OF TEST            : TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE       : Subcutaneous
SPECIES OBSERVED        : Rodent - mouse
DOSE                    : 160 mg/kg
SEX/DURATION            : female 6-13 day(s) after conception
TOXIC EFFECTS :
   Reproductive - Fertility - post-implantation mortality (e.g. dead and/or
   resorbed implants per total number of implants)
   Reproductive - Fertility - litter size (e.g. # fetuses per litter; measured
   before birth)
   Reproductive - Specific Developmental Abnormalities - musculoskeletal system
REFERENCE :
   GJMSA7 Gunma Journal of Medical Sciences.  (Maebashi, Japan)  V.1-17,
   1952-69.  Discontinued.  Volume(issue)/page/year: 14,233,1965

TYPE OF TEST            : TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE       : Subcutaneous
SPECIES OBSERVED        : Rodent - rat
DOSE                    : 27900 ug/kg
SEX/DURATION            : female 6-14 day(s) after conception
TOXIC EFFECTS :
   Reproductive - Specific Developmental Abnormalities - Central Nervous System
   Reproductive - Specific Developmental Abnormalities - musculoskeletal system
REFERENCE :
   DPHFAK Dissertationes Pharmaceuticae et Pharmacologicae.  (Warsaw, Poland)
   V.18-24, 1966-72.  For publisher information, see PJPPAA.
   Volume(issue)/page/year: 23,383,1971

其他信息

用途四:该品用作高效、低毒、价廉的抗结核病首选药物，也用作电镀添加剂和制药的中间体。导烟肼与甲醛亚硫酸氢钠缩合可制得异烟肼甲烷磺酸[13447-95-5]。与甲醛缩合成双异烟肼。这一缩合反应较溶易进行，将甲醛加入异烟肼水溶液，在65℃左右反应半小时即可。异烟肼与香草酸的缩合也在水溶液中进行，反应温度是95℃左右，生成异烟腙。这些异烟肼衍生物都是抗结核药物。异烟肼类以异烟肼的作用最好，异烟腙对结核菌的作用较异烟肼弱，但对神经系统及肝脏的毒性较异烟肼轻。
图谱信息:异烟肼(54-85-3)Raman光谱异烟肼(54-85-3)核磁图( 1 HNMR) 异烟肼(54-85-3)质谱(MS) 异烟肼(54-85-3)红外图谱(IR2) 异烟肼(54-85-3)核磁图( 13 CNMR) 异烟肼(54-85-3)红外图谱(IR1)
方法二:由异烟酸与水合肼缩合而得。将异烟酸溶解于水合肼中，加入上批粗制母液，减压蒸馏至79-82℃（13.3-14.7kPa）为止。升温至129-130℃，反应3h。加入反应液一半量的母液稀释，加活性炭脱色，过滤。滤液冷却结晶，在10℃左右过滤，滤饼用粗制母液洗涤，得异烟肼粗品。然后经重结晶、活性炭脱色、过滤，干燥得成品。收率90%。
海关编码:29333999
用途一:主要用于各型肺结核，也可用于结核性脑膜炎和其他肺外结核等。常需和其他抗结核病药联用。
TCI Shanghai:异烟肼 Isonicotinic Acid Hydrazide,>;98.0%(LC)(T)(54-85-3)
Alfa Aesar:异烟肼,98+% Isonicotinic acid hydrazide, 98+%(54-85-3)
异烟肼价格(试剂级):更新日期产品编号产品名称包装价格 2011/08/23 K5898001 异烟肼;异烟酰肼;雷米风;利抓哉;γ-吡啶甲酰肼 100g 356元 2011/08/23 KI337702 异烟肼;异烟酰肼;雷米风;利抓哉;γ-吡啶甲酰肼 50g 216元 2011/08/23 K5898002 异烟酰肼 500g 1167元
Acros Organics:异烟酸肼 Isonicotinic acid hydrazide, 99%(54-85-3)
上游原料:高锰酸钾 --> 4-甲基吡啶 --> 异烟酸
用途三:生化研究，临床作为抗结核药物。
用途二:抗结核药，用于各种结核病
下游产品:4-异氰酸酯吡啶
Sigma Aldrich:54-85-3(sigmaaldrich)
方法一:4-甲基吡啶经高锰酸钾氧化后，再与水合肼缩合制得。
无气味。味微甜而后苦。遇光渐变质。溶解度：25℃水约14%，40℃水约26%(水溶液呈中性)，25℃乙醇约2%，沸乙醇约10%，氯仿约0.1%。几乎不溶于苯和乙醚。半数致死量(小鼠，腹腔)151mg/kg.
敏感性:Air Sensitive
参考质量标准:mp170-173℃，酸碱度合格，检测澄清度试验、重金属、干燥失重和灼烧残渣等杂质含量。
MOL 文件:54-85-3.mol
MSDS 信息:INAH(54-85-3).msds
用途五:生化研究。高效液相色谱荧光检定∆4(4上标)-3甾酮类。制药工业。