56-47-3

• 常用中文名：醋酸去氧皮质酮
• 常用英文名：Deoxycorticosterone acetate
• CAS号：56-47-3
• 分子式：C₂₃H₃₂O₄
• 分子量：372.498
• 相关类别： 医药中间体 杂环化合物 异喹啉类化合物
• 发布时间：2018-02-11 08:00:00
• 更新时间：2024-01-02 16:19:37
• Deoxycorticosterone 醋酸盐是一种肾上腺皮质素, 作为前体醛固酮。

名称

• 中文名: 醋酸去氧皮质酮
• 英文名: 21-(acetyloxy)-pregn-4-ene-3,20-dione
• 中文别名: 乙酸脱氧皮质甾酮; 醋酸脱氧皮质酮; 乙酸-11-脱氧皮质甾酮; 21-乙酸羟基孕酮
• 英文别名: 21-Acetyloxypregn-4-ene-3,20-dione; 2-[(8S,9S,10R,13S,14S,17S)-10,13-Dimethyl-3-oxo-2,3,6,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethylacetat; DOXO; Descotone; Deoxycostone Acetate; 2-[(8S,9S,10R,13S,14S,17S)-10,13-Dimethyl-3-oxo-2,3,6,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl acetate; Pregn-4-ene-3,20-dione, 21- (acetyloxy)-; 3,20-Dioxopregn-4-en-21-ylacetat; Desoxycorticosterone acetate (USP); Doca; Syncort; [2-[(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate; Acétate de 2-[(8S,9S,10R,13S,14S,17S)-10,13-diméthyl-3-oxo-2,3,6,7,8,9,10,11,12,13,14,15,16,17-tétradécahydro-1H-cyclopenta[a]phénanthrén-17-yl]-2-oxoéthyle; 3,20-Dioxopregn-4-en-21-yl acetate; MFCD00003660; EINECS 200-275-9; Pregn-4-ene-3,20-dione, 21-(acetyloxy)-; Deoxycorticosterone acetate

物化性质

• 密度: 1.1±0.1 g/cm3
• 沸点: 504.1±50.0 °C at 760 mmHg
• 熔点: 157°C
• 分子式: C₂₃H₃₂O₄
• 分子量: 372.498
• 闪点: 218.0±30.2 °C
• 精确质量: 372.230072
• PSA: 60.44000
• LogP: 4.53
• 外观性状: 白色固体
• 蒸汽压: 0.0±1.3 mmHg at 25°C
• 折射率: 1.542
• 储存条件: Refrigerator
• 水溶解性: H2O: insoluble
• 分子结构:

  1、 摩尔折射率：102.07

  2、 摩尔体积（cm³/mol）：324.2

  3、 等张比容（90.2K）：837.5

  4、 表面张力（dyne/cm）：44.5

  5、 极化率（10-24cm3）：40.46

• 计算化学:

  1.疏水参数计算参考值（XlogP）:无

  2.氢键供体数量:0

  3.氢键受体数量:4

  4.可旋转化学键数量:4

  5.互变异构体数量:15

  6.拓扑分子极性表面积60.4

  7.重原子数量:27

  8.表面电荷:0

  9.复杂度:707

  10.同位素原子数量:0

  11.确定原子立构中心数量:6

  12.不确定原子立构中心数量:0

  13.确定化学键立构中心数量:0

  14.不确定化学键立构中心数量:0

  15.共价键单元数量:1

• 更多:

  1.性状：白色结晶性粉末，无臭、无味。在空气中稳定。乙醇溶液在240nm波长处有最大吸收。

  2.熔点（℃）：158-161。

  3.比旋光度：[α]²⁰_D+168°-+176°(二氧六环)、+179°-+184°(1%，乙醇)；

  溶解度：4.本品溶于氯仿(1：1.5)、丙酮(1：30)、乙醇 (1：50)，微溶于乙醚(1：170)，几乎不溶于水。

生物活性

• 描述: Deoxycorticosterone 醋酸盐是一种肾上腺皮质素, 作为前体醛固酮。
• 相关类别:
  信号通路 >> 代谢酶/蛋白酶 >> 盐皮质激素受体
  研究领域 >> 内分泌

毒性和生态

CHEMICAL IDENTIFICATION RTECS NUMBER : HG0525000 CHEMICAL NAME : 11-Deoxycorticosterone, acetate CAS REGISTRY NUMBER : 56-47-3 BEILSTEIN REFERENCE NO. : 2570798 LAST UPDATED : 199612 DATA ITEMS CITED : 7 MOLECULAR FORMULA : C23-H32-O4 MOLECULAR WEIGHT : 372.55 WISWESSER LINE NOTATION : L E5 B666 OV MUTJ A F FV1OV1 HEALTH HAZARD DATA ACUTE TOXICITY DATA TYPE OF TEST : TDLo - Lowest published toxic dose ROUTE OF EXPOSURE : Subcutaneous SPECIES OBSERVED : Rodent - mouse DOSE/DURATION : 520 mg/kg/13W-I TOXIC EFFECTS : Tumorigenic - equivocal tumorigenic agent by RTECS criteria Tumorigenic - tumors at site of application REFERENCE : PSEBAA Proceedings of the Society for Experimental Biology and Medicine. (Academic Press, Inc., 1 E. First St., Duluth, MN 55802) V.1- 1903/04- Volume(issue)/page/year: 83,14,1953 ** REPRODUCTIVE DATA ** TYPE OF TEST : TDLo - Lowest published toxic dose ROUTE OF EXPOSURE : Subcutaneous DOSE : 1258 mg/kg SEX/DURATION : male 20 day(s) pre-mating TOXIC EFFECTS : Reproductive - Paternal Effects - testes, epididymis, sperm duct REFERENCE : ENDOAO Endocrinology (Baltimore). (Williams & Wilkins Co., 428 E. Preston St., Baltimore, MD 21203) V.1- 1917- Volume(issue)/page/year: 28,129,1941 TYPE OF TEST : TDLo - Lowest published toxic dose ROUTE OF EXPOSURE : Parenteral DOSE : 316 mg/kg SEX/DURATION : female 56 day(s) pre-mating female 1-22 day(s) after conception TOXIC EFFECTS : Reproductive - Effects on Newborn - live birth index (measured after birth) REFERENCE : PSEBAA Proceedings of the Society for Experimental Biology and Medicine. (Academic Press, Inc., 1 E. First St., Duluth, MN 55802) V.1- 1903/04- Volume(issue)/page/year: 120,238,1965 TYPE OF TEST : TDLo - Lowest published toxic dose ROUTE OF EXPOSURE : Parenteral DOSE : 224 mg/kg SEX/DURATION : female 56 day(s) pre-mating TOXIC EFFECTS : Reproductive - Fertility - female fertility index (e.g. # females pregnant per # sperm positive females; # females pregnant per # females mated) REFERENCE : PSEBAA Proceedings of the Society for Experimental Biology and Medicine. (Academic Press, Inc., 1 E. First St., Duluth, MN 55802) V.1- 1903/04- Volume(issue)/page/year: 120,238,1965 TYPE OF TEST : TDLo - Lowest published toxic dose ROUTE OF EXPOSURE : Unreported DOSE : 16 mg/kg SEX/DURATION : male 2 day(s) pre-mating TOXIC EFFECTS : Reproductive - Fertility - mating performance (e.g. # sperm positive females per # females mated; # copulations per # estrus cycles) REFERENCE : ANENAG Annales d'Endocrinologie. (Masson Editeur, 120 Blvd. Saint-Germain, F-25280 Paris Cedex 06, France) V.1- 1939- Volume(issue)/page/year: 24(Suppl 3),1,1963 *** REVIEWS *** TOXICOLOGY REVIEW CNREA8 Cancer Research. (Public Ledger Building, Suit 816, 6th & Chestnut Sts., Philadelphia, PA 19106) V.1- 1941- Volume(issue)/page/year: 17,432,1957 *** NIOSH STANDARDS DEVELOPMENT AND SURVEILLANCE DATA *** NIOSH OCCUPATIONAL EXPOSURE SURVEY DATA : NOES - National Occupational Exposure Survey (1983) NOES Hazard Code - X5546 No. of Facilities: 17 (estimated) No. of Industries: 1 No. of Occupations: 2 No. of Employees: 968 (estimated) No. of Female Employees: 494 (estimated)

安全

• 个人防护装备: Eyeshields;Gloves;type N95 (US);type P1 (EN143) respirator filter
• 危害码 (欧洲): Xi
• 安全声明 (欧洲): S22-S24/25
• 危险品运输编码: UN 2811
• WGK德国: 3
• RTECS号: HG0525000
• 包装等级: II
• 危险类别: 6.1

合成路线

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制备

黄体酮在四氢呋喃和甲醇混合溶液中与氧化钙和碘发生碘代反应，再与醋酸钾在无水丙酮中反应成酯，最后精制而得。