CAS 81-81-2 MFCD00006854-(±)-Warfarin (±)-华法林 TAO{mole}

(±)-Warfarin (±)-华法林

CAS 81-81-2 MFCD00006854

化学结构图

SMILES: CC(=O)CC(c1ccccc1)c1c(O)c2ccccc2oc1=O

化学属性

Mol. Formula	C₁₉H₁₆O₄
Mol. Weight	308.33
Melting Point	151 - 1630C
Appearance	外消旋体为无色、无臭、无味的结晶。m.p.159～161℃。易溶于丙酮，能溶于醇，不溶于苯和水。烯醇式呈酸性，与金属形成盐，其钠盐溶于水，不溶于有机溶剂。烯醇乙酸酯的m.p.117～118℃，酮式m.p.182～183℃。
Boiling Point
Solubility	Practically insoluble
Flash Point	-

别名和识别编码

Chemical Name	(±)-Warfarin
Synonym	(Phenyl-1 acetyl-2 ethyl) 3-hydroxy-4 coumarine 1-(4'-Hydroxy-3'-coumarinyl)-1-phenyl-3-butanone 2H-1-Benzopyran-2-one, 4-hydroxy-3-(3-oxo-1-phenylbutyl)- 3(A-ACETONYLBENZYL)- 3-(1'-Phenyl-2'-acetylethyl)-4-hydroxycoumarin 3-(1-PHENYL-2-ACETYL)ETHYL-4-HYDROXYCOUMARIN 3-(1-丙酮基苄基)-4-羟基香豆素 3-(3-氧代-1-苯基丁基)-4-羟基-2H-1-苯并吡喃-2-酮 3-(A-ACETONLYLBENZYL)-4-HYDROXY-COUMARIN 3-(ALPHA-ACETONYLBENZYL)-4-HYDROXYCOUMARIN 3-(alpha-Phenyl-beta-acetylethyl)-4-hydroxycoumarin 3-Α-(丙酮基苄基)-4-羟基香豆素 4-HYDROXY-3-(3-OXO-1-PHENYLBUTYL 4-Hydroxy-3-(3-oxo-1-fenyl-butyl) cumarine 4-Hydroxy-3-(3-oxo-1-phenyl-butyl)-cumarin 4-Hydroxy-3-(3-oxo-1-phenylbutyl)-2H-1-benzopyran-2-one ATHROMBINE-K(R) Arab Rat Deth Athromb Athrombin-K
MDL Number	-
PubChem Substance ID	54678486
Beilstein Registry Number	1293536
EC Number	201-377-6
CAS Number	81-81-2
Chemical Name Translation	(±)-华法林
Merck Number	13,10097
Wiswesser Line Notation	T66 BOVJ DYR&1V1 EQ
LabNetwork Molecule ID	LN00236936
InChI	InChI=1S/C19H16O4/c1-12(20)11-15(13-7-3-2-4-8-13)17-18(21)14-9-5-6-10-16(14)23-19(17)22/h2-10,15,21H,11H2,1H3
Canonical SMILES	-

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分类

{SNA} 1694 Pharmaceuticals & Personal Care Products, Alphabetical Index of Analytical Standards, Method and Regulation Specific, Analytical Standards, Analytical/Chromatography, Application Index, Biochemicals and Reagents, Cell Signaling Enzymes, EPA, Enzymes, Inhibitors, and Substrates, Neats, Substrates, W, Xenobiotics and Drug Metabolism
{SA} Alpha sort, Alphabetic, Analytical Standards, Analytical/Chromatography, Chromatography, Environmental Standards, Pesticides, Pesticides & Metabolites, Q-Z, Rodenticides, W
{Chemicalbook} 农药: 杀鼠

安全信息

RTECSGN4550000

GHS Symbol

Precautionary statements

P308+P313
P273 Avoid release to the environment. 避免释放到环境中。
P201 Obtain special instructions before use. 使用前获取专门指示。

Hazard statements

H360 May damage fertility or the unborn child 可能对生育能力或未出生婴儿造成伤害
H372 Causes damage to organs through prolonged or repeated exposure 长期或频繁接触会损伤器官
H412 Harmfutoaquaticlifewithlonglastingeffects 对水生生物有害并具有长期影响。

WGK Germany3

Signal word Danger

Personal Protective Equipment Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges

Safety Statements

S61 Avoid release to the environment. Refer to special instructions/safety data sheet 避免释放到环境中，参考特别指示/安全收据说明书；
S45 In case of accident or if you feel unwell seek medical advice immediately (show the label where possible) 发生事故时或感觉不适时，立即求医（可能时出示标签）；
S53 Avoid exposure - obtain special instructions before use 避免接触，使用前获得特别指示说明；
S52 Not recommended for interior use on large surface areas 建议不在表面积大的区域内部使用；

Hazard Codes T

Risk Statements

R52/53
R61 May cause harm to the unborn child 可能对未出生的婴儿导致伤害
R48/25

Packing GroupI

Hazard Class6.1(a)

Storage condition -20 -20°C 2-8°C

UN Number UN 2811 6.1/PG 1

Restrict 剧毒化学品

Warnings 危化品目录(2015) 危险化学品

TYPE OF TEST            : LC50 - Lethal concentration, 50 percent kill
ROUTE OF EXPOSURE       : Inhalation
SPECIES OBSERVED        : Rodent - rat
DOSE/DURATION           : 320 mg/m3
TOXIC EFFECTS :
   Details of toxic effects not reported other than lethal dose value
REFERENCE :
   GTPZAB Gigiena Truda i Professional'nye Zabolevaniya.  Labor Hygiene and
   Occupational Diseases. (V/O Mezhdunarodnaya Kniga, 113095 Moscow, USSR)
   V.1-36, 1957-1992. For publisher information, see MTPEEI
   Volume(issue)/page/year: 22(7),49,1978

TYPE OF TEST            : LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE       : Intraperitoneal
SPECIES OBSERVED        : Rodent - mouse
DOSE/DURATION           : 750 mg/kg
TOXIC EFFECTS :
   Details of toxic effects not reported other than lethal dose value
REFERENCE :
   EJMCA5 European Journal of Medicinal Chemistry--Chimie Therapeutique.
   (Editions Scientifiques Elsevier, 29 rue Buffon, F-75005, Paris, France)
   V.9-

TYPE OF TEST            : LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE       : Oral
SPECIES OBSERVED        : Mammal - cat
DOSE/DURATION           : 6 mg/kg
TOXIC EFFECTS :
   Details of toxic effects not reported other than lethal dose value
REFERENCE :
   DEVEAA Defense des Vegetaux. (Federation Nationale des Groupements de
   Protection des Cultures, 149, rue de Bercy, 75595 Paris Cedex, 12, France)
   V.1-  1947-  Volume(issue

TYPE OF TEST            : LDLo - Lowest published lethal dose
ROUTE OF EXPOSURE       : Subcutaneous
SPECIES OBSERVED        : Rodent - mouse
DOSE/DURATION           : 800 mg/kg
TOXIC EFFECTS :
   Behavioral - somnolence (general depressed activity)
   Behavioral - food intake (animal)
REFERENCE :
   TIVSAI Trudy, VNIIVS.  Transactions of the All-Union Scientific Research
   Institute of Veterinary Sanitation.  (VNIIVS, Moscow, USSR)  V.11-    1957-
   Volume(issue)/page/year: 58,122,1977

{h

TYPE OF TEST            : TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE       : Oral
SPECIES OBSERVED        : Human - woman
DOSE                    : 33600 ug/kg
SEX/DURATION            : female 1-32 week(s) after conception
TOXIC EFFECTS :
   Rep

TYPE OF TEST            : TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE       : Intramuscular
SPECIES OBSERVED        : Rodent - rabbit
DOSE                    : 10 mg/kg
SEX/DURATION            : female 8-28 day(s) after conception
TOXIC EFFECTS :
   Reproductive - Specific Developmental Abnormalities - other developmental
   abnormalities
   Reproductive - Effects on Newborn - stillbirth
REFERENCE :
   BLOOAW Blood.  (Grune & Stratton, Inc., 465 S. Lincoln Dr., Troy, MO 63379)
   V.1-    1946-  Volume(issue)/page/year: 36,623,1970

TYPE OF TEST            : TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE       : Unreported
SPECIES OBSERVED        : Human - woman
DOSE                    : 6450 ug/kg
SEX/DURATION            : female 27-33 week(s) after conception
TOXIC EFFECTS :
   Reproductive - Effects on Embryo or Fetus - fetal death
REFERENCE :
   JMSHAO Journal of the Mount Sinai Hospital (New York).  (New York, NY)
   V.1-36, 1934-69.  For publisher information, see MSJMAZ.
   Volume(issue)/page/year: 26,562,1959

TYPE OF TEST            : TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE       : Intravenous
SPECIES OBSERVED        : Rodent - mouse
DOSE                    : 240 mg/kg
SEX/DURATION            : female 2-3 day(s) after conception
TOXIC EFFECTS :
   Reproductive - Fertility - pre-implantation mortality (e.g. reduction in
   number of implants per female; total number of implants per corpora lutea)
REFERENCE :
   CCPTAY Contraception.  (Geron-X, Inc., POB 1108, Los Altos, CA 94022)  V.1-
   1970-  Volume(issue)/page/year: 3,279,1971

TYPE OF TEST            : TDLo - Lowest publ

其他信息

灭火剂:砂土、干粉、泡沫
储运特性:库房通风低温干燥; 与食品原料分开储运
用途二:抗凝血性杀鼠剂。作用机制是抑制维生素K 1 ，在动物肝脏内阻碍血液中的凝血酶原的合成。主要用于居住区、粮库、家禽饲养场杀灭家鼠。将配制的毒饵投入在鼠类经常活动的地方，每天检查，吃掉补投，全吃加倍，连续1周，供鼠食取。投药3d后发现死鼠，1周内出现高峰。
上游原料:硫酸 --> 钠 --> 氧氯化硫 --> 甲苯 --> 苯甲醛 --> 水杨酸 --> 石蜡 --> 4-羟基香豆素 --> 原粉 --> 玉米粉 --> 丁烯 --> 邻乙酰水杨酸 --> 母粉
类别:农药
MOL 文件:81-81-2.mol
毒性分级:剧毒
职业标准:TWA 0.1 毫克/立方米; STEL 0.3 毫克/立方米
方法一:4-羟基香豆素的制备以水杨酸为原料，先与甲醇进行酯化，然后用醋酐于40℃酰化，再在金属钠作用于下240～250℃闭环、酸化合成4-羟基香豆素。也可通过水杨酸和氯化亚砜经酰化、环化、酸化制得。取代丁烯-[3]-酮-[2]-的制备苯甲醛与丙酮在氢氧化钠存在下缩合制得。杀鼠灵的合成将上述2个中间体在吡啶中回流24h，除去吡啶，注入水中，用盐酸酸化至pH值约2，放置，固化，重结晶，得杀鼠灵。
图谱信息:华法林(81-81-2)红外图谱(IR1) 华法林(81-81-2)红外图谱(IR2)
急性毒性:口服-大鼠 LD50: 1.6 毫克/公斤; 口服-小鼠 LD50: 3 毫克/公斤
MSDS 信息:3-(1'-Phenyl-2'-acetylethyl)-4-hydroxycoumarin(81-81-2).msds
Sigma Aldrich:81-81-2(sigmaaldrich)
下游产品:溴敌隆 --> 氟鼠酮
用途三:该品为抗凝血型杀鼠剂，在全世界广泛使用，主要用于杀灭小家鼠，大家鼠、褐家鼠等家栖鼠，也可用于灭野鼠。杀鼠灵的作用方式是进入鼠体后表现抗凝血作用，使鼠体内出血而致死。一般投饵后三周内灭鼠率可达90%以上。该品也用作口服抗凝血药。称华法林钠，用于防治血栓栓塞性疾病。
毒性:对家鼠急性LD 50 3mg/kg (14mg/kg)，另有报道小鼠急性经口LD 50 为374mg/kg，对狗的LD 100 为20～50mg/kg （200～300mg/kg），对猫的LD 100 为5mg/kg。对鸡、鸭、牛、羊毒力较小，对猪、狗、猫较敏感。
可燃性危险特性:可燃; 火场中可排放剧毒烟雾
用途一:属抗血凝性杀鼠剂，用于杀大鼠和鼷鼠
方法二:由苯甲醛与丙酮合成苄叉丙酮，再与4-羟基香豆素缩合制得杀鼠灵。商品有98%原粉，2.5%母粉和0.025毒饵。纯粉由淀粉和原粉均匀混合而成。毒饵由玉米粉等粮食与母粉和警戒色混匀后挤压烘干成条形，也可用母粉和石蜡混合制成蜡块毒饵。