CAS 53-16-7 MFCD00003620-1,3,5(10)-Estratrien-3-ol-17-one 雌酚酮 TAO{mole}

1,3,5(10)-Estratrien-3-ol-17-one 雌酚酮

CAS 53-16-7 MFCD00003620

化学结构图

SMILES: C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CCC2=O

化学属性

Mol. Formula	C18H22O2
Mol. Weight	270
Melting Point	258-261
Density	1.164
Solubility	0.03 G/L
Appearance	22 D +152°(0.995%，氯仿)；乙醇溶液在287nm波长处有最大吸收。几乎不溶于水，溶于二氧六环、吡啶和氢氧化碱溶液，微溶于乙醇(1：400)、丙酮、苯、氯仿、乙醚和植物油。动物实验证明，有潜在致癌作用。 +158°-+168°(二氧六环)、[α] 25 白色板状结晶或结晶性粉末。在空气中稳定。Mp256-262℃；比旋光度[α]
Refractive index	165 ° (C=1, Dioxane)

别名和识别编码

Chemical Name	1,3,5(10)-Estratrien-3-ol-17-one
CAS Number	53-16-7
Synonym	1,3,5(10)-Estratrien-3-ol-17-one 1,3,5[10]-ESTRATRIENE-3-OL-17-ONE 3-Hydroxy-17-keto-estra-1,3,5-triene 3-hydroxy-es 3-hydroxy-estra-1,3,5(10)-dien-3-one 3beta-hydroxyestra-1,3,5(10)-trien-17-one Aquacrine Crystogen Disynformon E 1 ESTRONE Estrone Estrone, (+-)-Isomer Estrone, (8 alpha)-Isomer Estrone, (9 beta)-Isomer Estrone-A Estrovarin Estrugenone Estrusol F FOLLICULIN Femidyn Folikrin Folipex Folliculin Hiestrone Kestrone Ketodestrin Oestrin Solliculin Tokoki Unden Unigen Wehgen Wynestron beta-estrone es
MDL Number	MFCD00003620
PubChem Substance ID	5870
Beilstein Registry Number	1915077
EC Number	200-164-5
Reaxys-RN	1915077
Merck Number	3708
Chemical Name Translation	雌酚酮
Wiswesser Line Notation	L E5 B666 FVTTT&J E1 OQ
LabNetwork Molecule ID	LN00239681
InChI	InChI=1S/C18H22O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-16,19H,2,4,6-9H2,1H3/t14-,15-,16+,18+/m1/s1

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产品应用

该品是1号避孕药用的激素类药炔雌醇的中间体。

安全信息

RTECSKG8575000

GHS Symbol

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。
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。
P261 Avoid breathing dust/fume/gas/mist/vapours/spray. 避免吸入粉尘/烟/气体/烟雾/蒸汽/喷雾。
P263 Avoid contact during pregnancy/while nursing. 怀孕/哺乳期间避免接触。
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。
P271 Use only outdoors or in a well-ventilated area.? 只能在室外或通风良好的地方使用。
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
P302+P352
P304+P312
P304+P340
P305+P351+P338
P308+P313
P312 Call a POISON CENTER or doctor/physician if you feel unwell. 如果你感觉不适，呼叫解毒中心或医生/医师。
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
P322 Specific measures (see …on this label). 具体治疗（见本标签上的）。
P330 Rinse mouth. 漱口
P363 Wash contaminated clothing before reuse. 被污染的衣服洗净后方可重新使用。
P391 Collect spillage. Hazardous to the aquatic environment 收集对水环境有危害的泄漏物。
P405 Store locked up. 上锁保管。
P501 Dispose of contents/container to..… 处理内容物/容器.....

Hazard statements

H302 Harmful if swallowed 吞食有害
H312 Harmful in contact with skin 皮肤接触有害
H332 Harmful if inhaled 吸入有害
H350 May cause cancer 可能致癌
H351 Suspected of causing cancer 怀疑致癌
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
H361 Suspected of damaging fertility or the unborn child 怀疑对生育能力或未出生婴儿造成伤害
H362 May cause harm to breast-fed children 可能对母乳喂养的婴儿造成伤害
H412 Harmfutoaquaticlifewithlonglastingeffects 对水生生物有害并具有长期影响。

Hazard Codes T

WGK Germany3

Personal Protective Equipment Eyeshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges Eyeshields, Gloves, type P2 (EN 143) respirator cartridges

Signal word Danger

Safety Statements

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；

Risk Statements

R45 May cause cancer 可能致癌
R60 May impair fertility 可能降低生殖能力
R61 May cause harm to the unborn child 可能对未出生的婴儿导致伤害

TYPE OF TEST            : TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE       : Parenteral
SPECIES OBSERVED        : Rodent - mouse
DOSE/DURATION           : 1200 ug/kg/W-I
TOXIC EFFECTS :
   Tumorigenic - equivocal tumorigenic agent by RTECS criteria
   Skin and Appendages - tumors
REFERENCE :
   COREAF Comptes Rendus Hebdomadaires des Seances, Academie des Sciences.
   (Paris, France)  V.1-261, 1835-1965.  For publisher information, see CRASEV.
    Volume(issue)/page/year: 195,630,1932

TYPE OF TEST            : TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE       : Subcutaneous
SPECIES OBSERVED        : Rodent - mouse
DOSE/DURATION           : 108 mg/kg/90W-I
TOXIC EFFECTS :
   Tumorigenic - neoplastic by RTECS criteria
   Blood - lymphoma, including Hodgkin's disease
   Skin and Appendages - tumors
REFERENCE :
   ZEKBAI Zeitschrift fuer Krebsforschung.  (Berlin, Fed. Rep. Ger.)  V.1-75,
   1903-71.  For publisher information, see JCROD7.  Volume(issue)/page/year:
   56,482,1949

TYPE OF TEST            : TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE       : Implant
SPECIES OBSERVED        : Rodent - guinea pig
DOSE/DURATION           : 640 ug/kg
TOXIC EFFECTS :
   Tumorigenic - equivocal tumorigenic agent by RTECS criteria
   Reproductive - Tumorigenic effects - uterine tumors
REFERENCE :
   BSBSAS Boletin de la Sociedad de Biologia de Santiago de Chile. (Santiago,
   Chile)  V.1-12, 1943-55. Discontinued.  Volume(issue)/

TYPE OF TEST            : TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE       : Implant
SPECIES OBSERVED        : Rodent - mouse
DOSE/DURATION           : 48 mg/kg
TOXIC EFFECTS :
   Tumorigenic - equivocal tumorigenic agent by RTECS criteria
   Blood - leukemia
   Blood - lymphoma, including Hodgkin's disease
REFERENCE :
   YJBMAU Yale Journal of Biology and Medicine.  (333 Cedar St., New Haven, CT
   06510)  V.1-    1928-  V

TYPE OF TEST            : Sister chromatid exchange
TEST SYSTEM             : Rodent - hamster Ovary
DOSE/DURATION           : 10 umol/L
REFERENCE :
   EXPEAM Experientia.  (Birkhaeuser Verlag, POB 133, CH-4010 Basel,
   Switzerland)  V.1-    1945-  Volume(issue)/page/year: 44,62,1988

TYPE OF TEST            : Cytogenetic analysis
TEST SYSTEM             : Rodent - hamster Ovary
DOSE/DURATION           : 50 umol/L
REFERENCE :
   TOLED5 Toxicology Letters.  (Elsevier Science Pub. B.V., POB 211, 1000 AE
   Amsterdam, Netherlands) V.1-    1977-  Volume(issue)/page/year: 29,201,1985

TYPE OF TEST            : Cytogenetic analysis
ROUTE OF EXPOSURE       : Intraperitoneal
TEST SYSTEM             : Rodent - rat
DOSE/DURATION           : 10 mg/kg
REFERENCE :
   CUSCAM Current Science.  (Current Science Assoc., Sadashivanagar P.O.,
   Bangalore 560 080, India) V.1-    1932-  Volume(issue)/page/year:
   50,425,1981

TYPE OF TEST            : DNA adduct
ROUTE OF EXPOSURE       : Oral
TEST SYSTEM             : Rodent - rat
DOSE/DURATION           : 870 nmol/kg
REFERENCE :
   CBINA8 Chemico-Biological Interactions.  (Elsevier Scientific Pub. Ireland
   Ltd., POB 85, Limerick, Ireland)  V.1-    1969-  Volume(issue)/page/year:
   23,13,1978

TYPE OF TEST            : TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE       : Implant
SPECIES OBSERVED        : Human - man
DOSE                    : 1586 ug/kg
SEX/DURATION            : male 60 day(s) pre-mating
TOXIC EFFECTS :
   Reproductive - Paternal Effects - spermatogenesis (incl. genetic material,
   sperm morphology, motility, and count

TYPE OF TEST            : TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE       : Im

TYPE OF TEST            : TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE       : Subcutaneous
SPECIES OBSERVED        : Rodent - mouse
DOSE                    : 2520 ng/kg
SEX/DURATION            : female 3 day(s) pre-mating
TOXIC EFFECTS :
   Reproductive - Maternal Effects - uterus, cervix, vagina
REFERENCE :
   FESTAS Fertility and Sterility.  (American Fertility Soc., 608 13th Ave. S,
   Birmingham, AL 35282) V.1-    1950-  Volume(issue)/page/year: 20,211,1969

TYPE OF TEST            : TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE       : Parenteral
SPECIES OBSERVED        : Rodent - hamster
DOSE                    : 2 mg/kg
SEX/DURATION            : female 1 day(s) pre-mating
TOXIC EFFECTS :
   Reproductive - Fertility - other measures of fertility
REFERENCE :
   JRPFA4 Journal of Reproduction and Fertility.  (Biochemical Soc. Book Depot,
   POB 32, Commerce Way, Colchester, Essex CO2 8HP, UK)  V.1-    1960-
   Volume(issue)/page/year: 35,612,1973

TYPE OF TEST            : TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE       : Intraperitoneal
SPECIES OBSERVED        : Mammal - species unspecified
DOSE                    : 12500 ng/kg
SEX/DURATION            : female 1 day(s) pre-mating
TOXIC EFFECTS :
   Reproductive - Maternal Effects - uterus, cervix, vagina
REFERENCE :
   TXAPA9 Toxicology and Applied Pharmacology.  (Academic Press, Inc., 1 E.
   First St., Duluth, MN 55802) V.1-    1959-  Volume(i

其他信息

下游产品:奥生多龙 --> 雌二醇 --> 16Α,17Α-环氧-3Β,17Β-二羟基雌甾-1,3,5(10)-三烯-3,17-二醋酸酯 --> 炔雌醇 --> 雌三醇
Sigma Aldrich:53-16-7(sigmaaldrich)
Acros Organics:雌酮 Estrone, 99+%(53-16-7)
所属类别一:生物化学品: 脂类: 固醇及类固醇类
比旋光度:158 ° (c=1, dioxane)
雌酚酮价格(试剂级):更新日期产品编号产品名称包装价格 2011/08/23 66003282 雌酮;α-卵胞激素;雌甾酮;雌激素酮 250mg 442元 2011/04/16 E0026 雌酮 Estrone 5G 1050元 2011/04/16 E0026 雌酮 Estrone 1G 290元
用途一:是合成医药炔雌醇的中间体
上游原料:醋酸异丙酯 --> 二酮 --> 氯酸溶液[浓度≤10%] --> 二溴 --> 2,4,6-三甲基吡啶 --> 环化合物 --> 5-ALPHA-雄烷
海关编码:29335995
所属类别二:生物化学品: 生化试剂: 激素
方法三:由4-雌甾烯-19-醇-3，17-二酮经发酵法氧化而得。
用途三:主要用于子宫发育不全、月经失调及更年期障碍等。是合成炔雌醇药物的中间体。可引起恶心、呕吐、头晕等。久用可引起子宫内膜过度增生发生出血。
溶于醇、丙酮、二氧六环、苯、氯仿、吡啶及氢氧化碱溶液，微溶于醚和植物油，几乎不溶于水,水中溶解度:0.03 g/L。
MSDS 信息:1,3,5(10)-Estratrien-3-ol-17-one(53-16-7).msds
MOL 文件:53-16-7.mol
方法二:以醋酸去氢表雄酮为原料，经加成、环氧化、开环、A环脱氢，制得雌甾酮成品。醋酸去氢表雌酮[次氯酸]→5α-氯雄甾烷-3β, 6β-二醇-17-酮-3-醋酸酯[HgO, I 2 ]→C-19, C-6氧环化合物[NaOH]→5α-氯-6β, 19-环氧-17-酮-3醇[Zn粉]→[铬酸氧化，消除]19-羟基雄甾-4-烯-3，17-二酮[微生物]→雌甾酮成品。
用途二:生化研究，雌性激素类药物。
参考质量标准一:比旋光度[α] 20 D +158°-+166°；吸光度(A) 0.32-0.36 (0.04‰, 无水乙醇)，灰分≤0.1%。
参考质量标准二:美国药典1995版629页指标名称指标指标名称指标含量(C18H22O2)/% 97.0-103.0/熔点/℃ 约260 比旋度(c=1，二氧杂环己烷) +158°-+161° 干燥失重% ≤0.5
方法一:雌甾二酮经溴化氢溴化得二溴化合物，于2，4，6-三甲基吡啶溶液中回流得粗品，后经甲醇或丙酮重结晶精制而得。
溶于醇、丙酮、二氧六环、苯、氯仿、吡啶及氢氧化碱溶液，微溶于醚和植物油，几乎不溶于水,水中溶解度:0.04 g/L。
用途四:该品是1号避孕药用的激素类药炔雌醇的中间体。
图谱信息:雌酚酮(53-16-7)核磁图( 1 HNMR) 雌酚酮(53-16-7)红外图谱(IR2) 雌酚酮(53-16-7)质谱(MS) 雌酚酮(53-16-7)核磁图( 13 CNMR) 雌酚酮(53-16-7)Raman光谱雌酚酮(53-16-7)红外图谱(IR1)