甲基泼尼松龙乙丙酸酯

甲基泼尼松龙乙丙酸酯 基本信息
CAS号 86401-95-8 分子式 C27H36O7
分子量 472.57100 精确质量 　472.24600
PSA 　106.97000 LogP 　3.33530
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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 毒性 结构与计算数据 上下游

基本信息 展开↓

CAS号：
86401-95-8
3D弹球模型：
立即前往扯扯看
分子式：
C27H36O7
分子量：
472.57100
中文名称：
甲基泼尼松龙乙丙酸酯
英文名称：
Methylprednisolone aceponate
中文别名：
甲基泼尼松龙乙丙酸酯;
6-Alpha-甲基泼尼松龙醋丙酯;
醋丙甲泼尼龙;
(6Α,11Β)-21-(乙酰氧基)-11-羟基-6-甲基-17-(1-氧代丙氧基)孕甾-1,4-二烯-3,20-二酮;
醋丙酸甲基泼尼松龙
英文别名：
Methylprednisolone aceponate;
Aceponato de metilprednisolona [Spanish];
Methylprednisoloni aceponas [Latin];
Advantan;
SH-440;
Aceponate de methylprednisolone [French];
[(6S,8S,9S,10R,11S,13S,14S,17R)-17-(2-acetyloxyacetyl)-11-hydroxy-6,10,13-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] propanoate
精确分子量/精确质量：
472.24600
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。
InChI：
InChI=1/C27H36O7/c1-6-23(32)34-27(22(31)14-33-16(3)28)10-8-19-18-11-15(2)20-12-17(29)7-9-25(20,4)24(18)21(30)13-26(19,27)5/h7,9,12,15,18-19,21,24,30H,6,8,10-11,13-14H2,1-5H3/t15-,18-,19-,21-,24+,25-,26-,27-/m0/s1

生产制备方法及用途展开↓

合成制备方法

甲基泼尼松龙(Ⅰ)和原丙酸三乙酯，在吡啶铺甲苯磺酸盐存在下，在二甲基甲酰胺和苯的混合溶剂中酯化，生成相应的二酯(Ⅱ)。(Ⅱ)和乙酸钠-乙酸在甲醇水溶液中，部分水解，得到丙酸酯(Ⅲ)，最后用乙酐和吡啶进行乙酰化，得到醋丙甲泼尼龙。

用途

局部用皮质甾类激素。

物化性质展开↓

密度：
1.23 g/cm3
沸点：
595.8ºC at 760 mmHg
闪点：
193.1ºC
折射率：
1.559
其它信息：

急性毒性LD50鼠(g/kg)：＞3皮下注射；＞2口服。

合成路线查看所有的合成路线

  • 108-24-7

    乙酸酐

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  • 79512-61-1

    6α-Methyl Prednisolone 17-Propionate

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    甲基泼尼松龙乙丙酸酯

  • 99598-76-2

    99598-76-2

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  • 86401-95-8

    甲基泼尼松龙乙丙酸酯

  • 85198-27-2

    6α-Methyl Prednisolone 17,21-(Ethyl)orthopropionate

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    甲基泼尼松龙乙丙酸酯

毒理性展开↓

CHEMICAL IDENTIFICATION

RTECS NUMBER :
TU3686900
CHEMICAL NAME :
Pregna-1,4-diene-3,20-dione, 21-(acetyloxy)-11-hydroxy-6-methyl-17-(1-oxopropoxy)- , (6-alpha,11-beta)-
CAS REGISTRY NUMBER :
86401-95-8
LAST UPDATED :
199612
DATA ITEMS CITED :
9
MOLECULAR FORMULA :
C27-H36-O7
MOLECULAR WEIGHT :
472.63

HEALTH HAZARD DATA

ACUTE TOXICITY DATA

TYPE OF TEST :
Standard Draize test
ROUTE OF EXPOSURE :
Administration onto the skin
SPECIES OBSERVED :
Rodent - rabbit
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: 19,3103,1991 ** ACUTE TOXICITY DATA **
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Oral
SPECIES OBSERVED :
Rodent - rat
DOSE/DURATION :
>2 gm/kg
TOXIC EFFECTS :
Gastrointestinal - hypermotility, diarrhea Kidney, Ureter, Bladder - incontinence
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: 19,3015,1991
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Subcutaneous
SPECIES OBSERVED :
Rodent - rat
DOSE/DURATION :
>3 gm/kg
TOXIC EFFECTS :
Endocrine - other changes
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: 19,3015,1991 ** OTHER MULTIPLE DOSE TOXICITY DATA **
TYPE OF TEST :
TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE :
Subcutaneous
SPECIES OBSERVED :
Rodent - rat
DOSE/DURATION :
7280 ug/kg/52W-C
TOXIC EFFECTS :
Endocrine - changes in thymus weight Blood - changes in leukocyte (WBC) count Nutritional and Gross Metabolic - weight loss or decreased weight gain
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: 19,3039,1991
TYPE OF TEST :
TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE :
Subcutaneous
SPECIES OBSERVED :
Rodent - rat
DOSE/DURATION :
3920 ug/kg/14W-C
TOXIC EFFECTS :
Liver - changes in liver weight Endocrine - changes in spleen weight Nutritional and Gross Metabolic - weight loss or decreased weight gain
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: 19,3021,1991 ** REPRODUCTIVE DATA **
TYPE OF TEST :
TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE :
Subcutaneous
DOSE :
1620 ug/kg
SEX/DURATION :
male 60 day(s) pre-mating female 2 week(s) pre-mating - 7 day(s) after conception
TOXIC EFFECTS :
Reproductive - Paternal Effects - other effects on male Reproductive - Effects on Embryo or Fetus - fetal death Reproductive - Effects on Embryo or Fetus - other effects to embryo
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: 19,3063,1991
TYPE OF TEST :
TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE :
Subcutaneous
DOSE :
3300 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) Reproductive - Specific Developmental Abnormalities - musculoskeletal system
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: 19,3073,1991
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 - Maternal Effects - other effects Reproductive - Specific Developmental Abnormalities - musculoskeletal system Reproductive - Effects on Newborn - growth statistics (e.g.%, reduced weight gain)
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: 19,3073,1991
TYPE OF TEST :
TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE :
Subcutaneous
DOSE :
27 mg/kg
SEX/DURATION :
female 17-22 day(s) after conception lactating female 21 day(s) post-birth
TOXIC EFFECTS :
Reproductive - Maternal Effects - parturition Reproductive - Specific Developmental Abnormalities - musculoskeletal system Reproductive - Effects on Newborn - weaning or lactation index (e.g., # alive at weaning per # alive at day 4)
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: 19,3089,1991

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：123.88

2、  摩尔体积（cm3/mol）：383.1

3、  等张比容（90.2K）：1022.2

4、  表面张力（dyne/cm）：50.6

5、  极化率（10-24cm3）：49.11

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:7

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:34

8.表面电荷:0

9.复杂度:980

10.同位素原子数量:0

11.确定原子立构中心数量:8

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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