阿氯米松双丙酸酯

阿氯米松双丙酸酯 基本信息
CAS号 66734-13-2 分子式 C28H37ClO7
分子量 521.04200 精确质量 　520.22300
PSA 　106.97000 LogP 　3.94270
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目录
基本信息 制备方法与用途 物化性质 合成路线 化学图谱 毒性 结构与计算数据 上下游

基本信息 展开↓

CAS号：
66734-13-2
3D弹球模型：
立即前往扯扯看
分子式：
C28H37ClO7
分子量：
521.04200
中文名称：
阿氯米松双丙酸酯
英文名称：
alclometasone dipropionate
中文别名：
阿氯米松双丙酸酯;
7Α-氯-16Α-甲基-11Β,17Α,21-三羟基孕甾-1,4-二烯-3,20-二酮-17,21-二丙酸酯;
阿克美他松丙酯
英文别名：
alclometasone dipropionate;
alclometasone Dipropionate;
Modrasone;
alclovate;
Delonal;
Almeta;
Alclometasone-17,21-dipropionate;
Ddlonal;
ALCLOMETASONEDIPROPIONATE,USP;
Aclovate;
Vitra;
Aclosone
精确分子量/精确质量：
520.22300
极性分子表面积/PSA：
106.97000
油水分配系数/LogP：

LogP值指的是某物质在正辛醇/水两相体系中的分配系数的对数值，反映了物质在油水两相中的分配情况。其中、LogP值越大，说明该物质越亲油；反之，LogP值越小，则说明该物质越亲水。
EINECS：
266-464-3
InChI：
InChI=1/C28H37ClO7/c1-6-22(33)35-14-21(32)28(36-23(34)7-2)15(3)10-18-24-19(29)12-16-11-17(30)8-9-26(16,4)25(24)20(31)13-27(18,28)5/h8-9,11,15,18-20,24-25,31H,6-7,10,12-14H2,1-5H3/t15-,18+,19-,20+,24-,25+,26+,27+,28+/m1/s1

生产制备方法及用途展开↓

制备方法

化合物(Ⅰ)在2，3-二氯-5，6-二氰基苯醌(DDQ)作用下，脱去一分子氢，在6、7位形成双键，而得化合物(Ⅱ)。碳酸氢钠水解21位的酯后，和原丙酸三乙酯反应，使17位和21位的羟基形成环状原甲酸酯(Ⅳ)。在醋酸中重排成17位丙酸酯(V)。然后和丙酸酐反应，使21位羟基成丙酸酯，而得到双丙酸酯(Ⅵ)。最后和氯化氢加成，得到双丙酸阿氯米松。总收率2.678%。

合成制备方法

化合物(Ⅰ)在2，3-二氯-5，6-二氰基苯醌(DDQ)作用下，脱去一分子氢，在6、7位形成双键，而得化合物(Ⅱ)。碳酸氢钠水解21位的酯后，和原丙酸三乙酯反应，使17位和21位的羟基形成环状原甲酸酯(Ⅳ)。在醋酸中重排成17位丙酸酯(V)。然后和丙酸酐反应，使21位羟基成丙酸酯，而得到双丙酸酯(Ⅵ)。最后和氯化氢加成，得到双丙酸阿氯米松。总收率2.678%。

用途简介

局部用皮质甾体激素，有强效的局部抗炎、止痒及收缩血管的作用。用于湿疹、特应性皮炎、牛皮癣及其它皮肤病。

用途

局部用皮质甾体激素，有强效的局部抗炎、止痒及收缩血管的作用。用于湿疹、特应性皮炎、牛皮癣及其它皮肤病。

物化性质展开↓

密度：
1.26g/cm3
沸点：
636ºC at 760 mmHg
闪点：
338.4ºC
折射率：
1.562
存储条件/存储方法：
库房通风低温干燥,与食品原料分开存放
其它信息：

1.性状：从丙酮-甲醇-异丙醚结晶。

2.熔点（℃）：212-216。

3.折射率：+42.6°(C=0.3，二甲基甲酰胺)。

合成路线查看所有的合成路线

  • 67212-74-2

    16α-methyl-11β,17α,21-trihydroxy-1,4,6-pregnatriene-3,20-dione 17,21-dipropionate

  • →

    ~15%

  • 66734-13-2

    阿氯米松双丙酸酯

  • 67212-72-0

    16α-methyl-11β,17α,21-trihydroxy-1,4,6-pregnatriene-3,20-dione 17α,21-ethylorthopropionate

  • →

  • 66734-13-2

    阿氯米松双丙酸酯

  • 13796-64-0

    13796-64-0

  • →

  • 66734-13-2

    阿氯米松双丙酸酯

化学图谱

  1. 阿克美他松丙酯红外图谱(IR1)

  2. 阿克美他松丙酯红外图谱(IR2)

  3. 阿克美他松丙酯质谱(MS)

  4. 阿克美他松丙酯核磁图(13CNMR)

  5. 阿克美他松丙酯核磁图(1HNMR)

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毒理性展开↓

CHEMICAL IDENTIFICATION

RTECS NUMBER :
TU3790000
CHEMICAL NAME :
Pregna-1,4-diene-3,20-dione, 7-chloro-11-hydroxy-16-methyl-17,21-bis(1-oxopropoxy) -, (7-alpha,11-beta,16-alpha)-
CAS REGISTRY NUMBER :
66734-13-2
LAST UPDATED :
199612
DATA ITEMS CITED :
17
MOLECULAR FORMULA :
C28-H37-Cl-O7
MOLECULAR WEIGHT :
521.10

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 :
3593 mg/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
REFERENCE :
NIIRDN Drugs in Japan (Ethical Drugs). (Yakugyo Jiho Co., Ltd., Tokyo, Japan) Volume(issue)/page/year: -,70,1990
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Administration onto the skin
SPECIES OBSERVED :
Rodent - rat
DOSE/DURATION :
>75 mg/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
REFERENCE :
IYKEDH Iyakuhin Kenkyu. Study of Medical Supplies. (Nippon Koteisho Kyokai, 12-15, 2-chome, Shibuya, Shibuya-ku, Tokyo 150, Japan) V.1- 1970- Volume(issue)/page/year: 19,735,1988
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Subcutaneous
SPECIES OBSERVED :
Rodent - rat
DOSE/DURATION :
3593 mg/kg
TOXIC EFFECTS :
Behavioral - somnolence (general depressed activity) Skin and Appendages - hair
REFERENCE :
KSRNAM Kiso to Rinsho. Clinical Report. (Yubunsha Co., Ltd., 1-5, Kanda Suda-Cho, Chiyoda-ku, KS Bldg., Tokyo 101, Japan) V.1- 1960- Volume(issue)/page/year: 21,1253,1987
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Oral
SPECIES OBSERVED :
Rodent - mouse
DOSE/DURATION :
>5 gm/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
REFERENCE :
NIIRDN Drugs in Japan (Ethical Drugs). (Yakugyo Jiho Co., Ltd., Tokyo, Japan) Volume(issue)/page/year: -,70,1990
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Subcutaneous
SPECIES OBSERVED :
Rodent - mouse
DOSE/DURATION :
2506 mg/kg
TOXIC EFFECTS :
Behavioral - somnolence (general depressed activity) Skin and Appendages - hair
REFERENCE :
KSRNAM Kiso to Rinsho. Clinical Report. (Yubunsha Co., Ltd., 1-5, Kanda Suda-Cho, Chiyoda-ku, KS Bldg., Tokyo 101, Japan) V.1- 1960- Volume(issue)/page/year: 21,1253,1987
TYPE OF TEST :
LD - Lethal dose
ROUTE OF EXPOSURE :
Oral
SPECIES OBSERVED :
Mammal - dog
DOSE/DURATION :
>15 mg/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
REFERENCE :
NIIRDN Drugs in Japan (Ethical Drugs). (Yakugyo Jiho Co., Ltd., Tokyo, Japan) Volume(issue)/page/year: -,70,1990
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Administration onto the skin
SPECIES OBSERVED :
Mammal - dog
DOSE/DURATION :
>15 mg/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
REFERENCE :
IYKEDH Iyakuhin Kenkyu. Study of Medical Supplies. (Nippon Koteisho Kyokai, 12-15, 2-chome, Shibuya, Shibuya-ku, Tokyo 150, Japan) V.1- 1970- Volume(issue)/page/year: 19,735,1988 ** OTHER MULTIPLE DOSE TOXICITY DATA **
TYPE OF TEST :
TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE :
Administration onto the skin
SPECIES OBSERVED :
Rodent - rat
DOSE/DURATION :
9 mg/kg/90D-I
TOXIC EFFECTS :
Blood - changes in leukocyte (WBC) count Blood - changes in platelet count Nutritional and Gross Metabolic - weight loss or decreased weight gain
REFERENCE :
KSRNAM Kiso to Rinsho. Clinical Report. (Yubunsha Co., Ltd., 1-5, Kanda Suda-Cho, Chiyoda-ku, KS Bldg., Tokyo 101, Japan) V.1- 1960- Volume(issue)/page/year: 21,1351,1987
TYPE OF TEST :
TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE :
Administration onto the skin
SPECIES OBSERVED :
Rodent - rat
DOSE/DURATION :
18250 ug/kg/1Y-I
TOXIC EFFECTS :
Blood - pigmented or nucleated red blood cells Blood - other changes Nutritional and Gross Metabolic - weight loss or decreased weight gain
REFERENCE :
KSRNAM Kiso to Rinsho. Clinical Report. (Yubunsha Co., Ltd., 1-5, Kanda Suda-Cho, Chiyoda-ku, KS Bldg., Tokyo 101, Japan) V.1- 1960- Volume(issue)/page/year: 21,1437,1987
TYPE OF TEST :
TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE :
Subcutaneous
SPECIES OBSERVED :
Rodent - rat
DOSE/DURATION :
9 mg/kg/90D-I
TOXIC EFFECTS :
Endocrine - changes in spleen weight Blood - changes in serum composition (e.g. TP, bilirubin, cholesterol) Biochemical - Enzyme inhibition, induction, or change in blood or tissue levels - transaminases
REFERENCE :
KSRNAM Kiso to Rinsho. Clinical Report. (Yubunsha Co., Ltd., 1-5, Kanda Suda-Cho, Chiyoda-ku, KS Bldg., Tokyo 101, Japan) V.1- 1960- Volume(issue)/page/year: 21,1309,1987
TYPE OF TEST :
TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE :
Administration onto the skin
SPECIES OBSERVED :
Mammal - dog
DOSE/DURATION :
18 mg/kg/90D-C
TOXIC EFFECTS :
Liver - other changes Endocrine - adrenal cortex hypoplasia Blood - other changes
REFERENCE :
KSRNAM Kiso to Rinsho. Clinical Report. (Yubunsha Co., Ltd., 1-5, Kanda Suda-Cho, Chiyoda-ku, KS Bldg., Tokyo 101, Japan) V.1- 1960- Volume(issue)/page/year: 21,1389,1987
TYPE OF TEST :
TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE :
Administration onto the skin
SPECIES OBSERVED :
Mammal - dog
DOSE/DURATION :
36500 ug/kg/1Y-I
TOXIC EFFECTS :
Endocrine - changes in adrenal weight Blood - changes in serum composition (e.g. TP, bilirubin, cholesterol) Nutritional and Gross Metabolic - weight loss or decreased weight gain
REFERENCE :
KSRNAM Kiso to Rinsho. Clinical Report. (Yubunsha Co., Ltd., 1-5, Kanda Suda-Cho, Chiyoda-ku, KS Bldg., Tokyo 101, Japan) V.1- 1960- Volume(issue)/page/year: 21,1483,1987 ** REPRODUCTIVE DATA **
TYPE OF TEST :
TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE :
Subcutaneous
DOSE :
11 mg/kg
SEX/DURATION :
female 7-17 day(s) after conception
TOXIC EFFECTS :
Reproductive - Specific Developmental Abnormalities - musculoskeletal system Reproductive - Effects on Newborn - growth statistics (e.g.%, reduced weight gain)
REFERENCE :
OYYAA2 Oyo Yakuri. Pharmacometrics. (Oyo Yakuri Kenkyukai, CPO Box 180, Sendai 980-91, Japan) V.1- 1967- Volume(issue)/page/year: 33,301,1987
TYPE OF TEST :
TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE :
Subcutaneous
DOSE :
1100 ug/kg
SEX/DURATION :
female 7-17 day(s) after conception
TOXIC EFFECTS :
Reproductive - Effects on Embryo or Fetus - fetotoxicity (except death, e.g., stunted fetus)
REFERENCE :
OYYAA2 Oyo Yakuri. Pharmacometrics. (Oyo Yakuri Kenkyukai, CPO Box 180, Sendai 980-91, Japan) V.1- 1967- Volume(issue)/page/year: 33,301,1987
TYPE OF TEST :
TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE :
Administration onto the skin
DOSE :
18 mg/kg
SEX/DURATION :
male 90 day(s) pre-mating
TOXIC EFFECTS :
Reproductive - Paternal Effects - prostate, seminal vesicle, Cowper's gland, accessory glands
REFERENCE :
KSRNAM Kiso to Rinsho. Clinical Report. (Yubunsha Co., Ltd., 1-5, Kanda Suda-Cho, Chiyoda-ku, KS Bldg., Tokyo 101, Japan) V.1- 1960- Volume(issue)/page/year: 21,1389,1987
TYPE OF TEST :
TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE :
Administration onto the skin
DOSE :
18 mg/kg
SEX/DURATION :
female 90 day(s) pre-mating
TOXIC EFFECTS :
Reproductive - Maternal Effects - ovaries, fallopian tubes Reproductive - Maternal Effects - uterus, cervix, vagina
REFERENCE :
KSRNAM Kiso to Rinsho. Clinical Report. (Yubunsha Co., Ltd., 1-5, Kanda Suda-Cho, Chiyoda-ku, KS Bldg., Tokyo 101, Japan) V.1- 1960- Volume(issue)/page/year: 21,1389,1987
TYPE OF TEST :
TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE :
Administration onto the skin
DOSE :
1300 ug/kg
SEX/DURATION :
female 6-18 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) Reproductive - Fertility - litter size (e.g. # fetuses per litter; measured before birth)
REFERENCE :
OYYAA2 Oyo Yakuri. Pharmacometrics. (Oyo Yakuri Kenkyukai, CPO Box 180, Sendai 980-91, Japan) V.1- 1967- Volume(issue)/page/year: 33,343,1987

分子结构与计算化学数据展开↓

分子结构数据

1、  摩尔折射率：133.32

2、  摩尔体积（cm3/mol）：411.1

3、  等张比容（90.2K）：1099.2

4、  表面张力（dyne/cm）：51.1

5、  极化率（10-24cm3）：52.85

计算化学数据

1.疏水参数计算参考值（XlogP）:无

2.氢键供体数量:1

3.氢键受体数量:7

4.可旋转化学键数量:8

5.互变异构体数量:6

6.拓扑分子极性表面积107

7.重原子数量:36

8.表面电荷:0

9.复杂度:1030

10.同位素原子数量:0

11.确定原子立构中心数量:9

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

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下游产品

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  • 67452-97-5

    阿氯米松

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