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57333-96-7生产厂家

57333-96-7价格

57333-96-7

57333-96-7结构式
57333-96-7结构式
  • 常用中文名:他卡西妥
  • 常用英文名:Tacalcitol
  • CAS号:57333-96-7
  • 分子式:C27H44O3
  • 分子量:416.637
  • 相关类别: 信号通路 维生素 D 相关 VD/VDR
  • 发布时间:2018-02-22 08:00:00
  • 更新时间:2024-01-02 20:16:05
  • 【用途一】
    抗牛皮癣、角化症药。用于牛皮癣、鱼鳞癣、掌跖脓疤症及角化症等。

化源商城直购

中文名 他卡西妥
英文名 (1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2R,5R)-5-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
中文别名 (1Α,3Β-5Z,7E,24R)-9,10-开环胆甾-5,7,10(19)-三烯-1,3,24-三醇
他卡西醇
(1A,3B,5Z,7E,24R)-9,10-开环胆甾-5,7,10(19)-三烯-1,3,24-三醇
英文别名 1a,24R-Dihydroxyvitamin D3
TV-02H
1,3-Cyclohexanediol, 4-methylene-5-[(2E)-2-[(1R,3aS,7aR)-octahydro-1-[(1R,4R)-4-hydroxy-1,5-dimethylhexyl]-7a-methyl-4H-inden-4-ylidene]ethylidene]-, (1R,3S,5Z)-
(1S,3R,5Z,7E,24R)-9,10-Secocholesta-5,7,10-triene-1,3,24-triol
Bonalfa
1a,24(R)-Dihydroxycholecalciferol
Curatoderm
(1a,3b,5Z,7E,24R)-9,10-Secocholesta-5,7,10(19)-triene-1,3,24-triol
1,24R-dihydroxyvitamin D3
TV-02
(+)-(5Z,7E,24R)-9,10-Secocholesta-5,7,10(19)-triene-1α,3β,24-triol
Tacalcitol
密度 1.1±0.1 g/cm3
沸点 565.0±50.0 °C at 760 mmHg
分子式 C27H44O3
分子量 416.637
闪点 238.4±24.7 °C
精确质量 416.329041
PSA 60.69000
LogP 6.12
蒸汽压 0.0±3.5 mmHg at 25°C
折射率 1.546
储存条件 Store at -20°C
分子结构

1、 摩尔折射率:124.30

2、 摩尔体积(cm3/mol):392.7

3、 等张比容(90.2K):1009.4

4、 表面张力(dyne/cm):43.6

5、 极化率(10-24cm3):49.27

计算化学

1.疏水参数计算参考值(XlogP):5.3

2.氢键供体数量:3

3.氢键受体数量:3

4.可旋转化学键数量:6

5.互变异构体数量:无

6.拓扑分子极性表面积60.7

7.重原子数量:30

8.表面电荷:0

9.复杂度:676

10.同位素原子数量:0

11.确定原子立构中心数量:7

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:2

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:白色固体。

2.UV最大吸收(乙醇):265nm。

CHEMICAL IDENTIFICATION

RTECS NUMBER :
VS2882200
CHEMICAL NAME :
9,10-Secocholesta-5,7,10(19)-triene-1,3,24-triol, (1-alpha,3-beta,5Z,7E,24R)-
CAS REGISTRY NUMBER :
57333-96-7
LAST UPDATED :
199806
DATA ITEMS CITED :
7

HEALTH HAZARD DATA

ACUTE TOXICITY DATA

TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Oral
SPECIES OBSERVED :
Rodent - rat
DOSE/DURATION :
3279 ug/kg
TOXIC EFFECTS :
Skin and Appendages - hair Nutritional and Gross Metabolic - weight loss or decreased weight gain Nutritional and Gross Metabolic - changes in calcium
REFERENCE :
YACHDS Yakuri to Chiryo. Pharmacology and Therapeutics. (Raifu Saiensu Shuppan K.K., 2-5-13, Yaesu, Chuo-ku, Tokyo 104, Japan) V.1- 1972- Volume(issue)/page/year: 17,4615,1989
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Subcutaneous
SPECIES OBSERVED :
Rodent - rat
DOSE/DURATION :
100 ug/kg
TOXIC EFFECTS :
Nutritional and Gross Metabolic - weight loss or decreased weight gain Skin and Appendages - hair Nutritional and Gross Metabolic - changes in calcium
REFERENCE :
YACHDS Yakuri to Chiryo. Pharmacology and Therapeutics. (Raifu Saiensu Shuppan K.K., 2-5-13, Yaesu, Chuo-ku, Tokyo 104, Japan) V.1- 1972- Volume(issue)/page/year: 17,4615,1989
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Intravenous
SPECIES OBSERVED :
Rodent - rat
DOSE/DURATION :
556 ug/kg
TOXIC EFFECTS :
Sense Organs and Special Senses (Eye) - lacrimation Skin and Appendages - hair Nutritional and Gross Metabolic - changes in calcium
REFERENCE :
YACHDS Yakuri to Chiryo. Pharmacology and Therapeutics. (Raifu Saiensu Shuppan K.K., 2-5-13, Yaesu, Chuo-ku, Tokyo 104, Japan) V.1- 1972- Volume(issue)/page/year: 17,4615,1989
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Oral
SPECIES OBSERVED :
Rodent - mouse
DOSE/DURATION :
3050 ug/kg
TOXIC EFFECTS :
Sense Organs and Special Senses (Eye) - lacrimation Behavioral - somnolence (general depressed activity) Nutritional and Gross Metabolic - changes in calcium
REFERENCE :
YACHDS Yakuri to Chiryo. Pharmacology and Therapeutics. (Raifu Saiensu Shuppan K.K., 2-5-13, Yaesu, Chuo-ku, Tokyo 104, Japan) V.1- 1972- Volume(issue)/page/year: 17,4615,1989
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Subcutaneous
SPECIES OBSERVED :
Rodent - mouse
DOSE/DURATION :
419 ug/kg
TOXIC EFFECTS :
Sense Organs and Special Senses (Eye) - lacrimation Behavioral - somnolence (general depressed activity) Nutritional and Gross Metabolic - changes in calcium
REFERENCE :
YACHDS Yakuri to Chiryo. Pharmacology and Therapeutics. (Raifu Saiensu Shuppan K.K., 2-5-13, Yaesu, Chuo-ku, Tokyo 104, Japan) V.1- 1972- Volume(issue)/page/year: 17,4615,1989
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Intravenous
SPECIES OBSERVED :
Rodent - mouse
DOSE/DURATION :
559 ug/kg
TOXIC EFFECTS :
Sense Organs and Special Senses (Eye) - lacrimation Behavioral - somnolence (general depressed activity) Nutritional and Gross Metabolic - changes in calcium
REFERENCE :
YACHDS Yakuri to Chiryo. Pharmacology and Therapeutics. (Raifu Saiensu Shuppan K.K., 2-5-13, Yaesu, Chuo-ku, Tokyo 104, Japan) V.1- 1972- Volume(issue)/page/year: 17,4615,1989
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Subcutaneous
SPECIES OBSERVED :
Mammal - dog
DOSE/DURATION :
10 ug/kg
TOXIC EFFECTS :
Behavioral - food intake (animal) Blood - changes in serum composition (e.g. TP, bilirubin, cholesterol) Nutritional and Gross Metabolic - changes in calcium
REFERENCE :
YACHDS Yakuri to Chiryo. Pharmacology and Therapeutics. (Raifu Saiensu Shuppan K.K., 2-5-13, Yaesu, Chuo-ku, Tokyo 104, Japan) V.1- 1972- Volume(issue)/page/year: 17,4615,1989

符号 GHS06
GHS06
信号词 Danger
危害声明 H300
危害码 (欧洲) N-T+
风险声明 (欧洲) R50/53:Very Toxic to aquatic organisms, may cause long-term adverse effects in the aquatic environment . R33:Danger of cumulative effects. R26/27/28:Very Toxic by inhalation, in contact with skin and if swallowed .
安全声明 (欧洲) S61-S60-S45-S36-S28A-S13
危险品运输编码 2025
RTECS号 OW2300000
包装等级 II
危险类别 6.1

889.5mg化合物(Ⅰ)溶于30ml二甲亚砜,加入叔丁醇钾(从0.5g钾制得),在氩气下于20℃反应30min。倾入冰水,用乙醚提取。提取液用水洗,干燥,浓缩。残物溶于乙醚,在-10℃或以下,将其滴到硼氢化钙和氯化钙在甲醇的溶液中,再在-10℃搅拌1h。用乙酸水溶液破坏过量的硼氢化钙,然后浓缩,再用二氯甲烷提取。提取液水洗,干燥,浓缩。残物溶于二氯甲烷,分小批量加入化合物(Ⅱ)。加毕,在室温搅拌1h。蒸出溶剂,残物经硅胶层析,以1%甲醇的氯仿溶液洗脱,得400.35mg化合物(Ⅲ)。
400.35mg化合物(Ⅲ)溶于氯仿,加入间氯过苯甲酸,在25℃搅拌40h。反应液用碳酸钾水溶液和水洗,干燥,浓缩。残物经硅胶层析,以1%甲醇的氯仿溶液洗脱,得170.6mg化合物(Ⅳ)。
83.0mg化合物(Ⅳ)溶于干燥四氢呋喃,小批量加入氢化铝锂,温和回流1h。加入硫酸钠以破坏过量的氢化铝锂。分出有机层,干燥,浓缩。残物经SephadexLH-20层析提纯,以氯仿-己烷(65:35体积比)洗脱,得到21.3mg化合物(V)。
21.3mg化合物(V)溶于乙醚,以400W高压汞灯照射,在照射中通过通入氩气来搅拌。浓缩,残物经SephadexLH-20层析,以氯仿-己烷(65:35体积比)洗脱,得3.64mg产物。57333-96-7 preparation57333-96-7 preparation