88475-69-8 (贝前列素钠,Beraprost Sodium Salt)

快速询单

结构式：

贝前列素钠MOL文件

CAS号：

88475-69-8

中文名称：

贝前列素钠

英文名称：

Beraprost Sodium Salt

分子式：

C₂₄H₃₀NaO₅

分子量：

421.481778621674

API：

Beraprost

贝前列素钠(88475-69-8)名称与标识符

名称

中文别名：

贝前列素钠;2,3,3a-8b-四氢-2-羟基-1-(3-羟基-4-甲基-1-辛烯-6-炔基)-1H-环戊并[b]苯并呋喃-5-丁酸钠;2,3,3a-8B-四氢-2-羟基-1-(3-羟基-4-甲基-1-辛烯-6-炔)-1H-环戊并[b]苯并呋喃-5-丁酸钠;贝前列素钠盐;

英文别名：

Beraprost sodium;Sodium 2,3,3a-8b-tetrahydro-2-hydroxy-1-(3-hydroxy-4-methyl-1-octen-6-ynyl)-1H-cyclopenta[b]benzofuran-5-butanoate;Beraprost Sodium Salt;(1S,1'S)-1,1'-BIS[BIS[3,5-BIS(TRIFLUOROMETHYL)PHENYL]PHOSPHINO]-2,2'-BIS[(S)-(DIMETHYLAMINO)PHENYLMETHYL]FERROCENE;Beraprost (sodium salt);BERAPROST SODIUMENTERPRISE STANDARD;sodium,4-[2-hydroxy-1-[(E)-3-hydroxy-4-methyloct-1-en-6-ynyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]butanoate;C24H29O5.Na;ML 1129;UNII-15K99VDU5F;2,3,3a,8b-Tetrahydro-2-hydroxy-1-(3-hydroxy-4-methyl-1-octen-6-ynyl)-1H-cyclopenta(b)benzofuran-5-butanoic acid sodium salt;Procyclin;TRK 100;1H-Cyclopenta[b]benzofuran-5-butanoic acid, 2,3,3a,8b-tetrahydro-2-hydroxy-1-(3-hydroxy-4-methyl-1-octen-6-ynyl)-, monosodium salt (9CI);Berasus;Careload;Dorner;MDL 201129;Procylin;Beraprost sodium [USAN];Monosodium (1RS,2RS,3aSR,8bSR)-2,3,3a,8b-tetrahydro-2-hydroxy-1-[(1E,3SR,4RS)-3-hydroxy-4-methyloct-1-en-6-yn-1-yl]-1H-cyclopenta[b]benzofuran-5-butanoate Monosodium (1RS,2RS,3aSR,8bSR)-2,3,3a,8b-tetrahydro-2-hydroxy-1-[(1E,3SR,4SR)-3-hydroxy-4-methyloct-1-en-6-yn-1-yl]-1H-cyclopenta[b]benzofuran-5-butanoate;Careload LA;88475-69-8;TRK-100;Berasil;2,3,3A,8B-TETRAHYDRO-2-HYDROXY-1((E)-(3S)-3-HYDROXY-4-METHYL-1-OCTEN-6-YNYL)-1H-CYCLOPENTA(B)BENZOFURAN-5-BUTYRIC ACID SODIUM SALT;SCHEMBL22096;496807-11-5;Procylin (TN);YM-533;SODIUM (+/-)-(1R,2R,3AS,8BS)-2,3,3A,8B-TETRAHYDRO-2-HYDROXY-1-((E)-(3S,4RS)-3-HYDROXY-4-METHYL-1-OCTEN-6-YNYL)-1H-CYCLOPENTA(B)BENZOFURAN-5-BUTYRATE;DTXSID2048585;1290611-29-8;ML-1129;Berast;BERAPROST SODIUM (MART.);CAS-88475-69-8;TRK-100STP;DB05229;sodium 4-((1R,2R,3aS,8bS)-2-hydroxy-1-((1E,3S)-3-hydroxy-4-methyloct-1-en-6-yn-1-yl)-2,3,3a,8b-tetrahydro-1H-benzo(b)cyclopenta(d)furan-5-yl)butanoate;sodium 4-{(1R,2R,3aS,8bS)-2-hydroxy-1-[(1E,3S)-3-hydroxy-4-methyloct-1-en-6-yn-1-yl]-2,3,3a,8b-tetrahydro-1H-benzo[b]cyclopenta[d]furan-5-yl}butanoate;Sodium (+-)-(1R,2R,3aS,8bS)-2,3,3a,8b-tetrahydro-2-hydroxy-1-((E)-(3S,4RS)-3-hydroxy-4-methyl-1-octen-6-ynyl)-1H-cyclopenta(b)benzofuran-5-butyrate;BERAPROST SODIUM [JAN];Monosodium (1RS,2RS,3aSR,8bSR)-2,3,3a,8b-tetrahydro-2-hydroxy-1-((1E,3SR,4SR)-3-hydroxy-4-methyloct-1-en-6-yn-1-yl)-1H-cyclopenta(b)benzofuran-5-butanoate;Q27888026;Monosodium (1RS,2RS,3aSR,8bSR)-2,3,3a,8b-tetrahydro-2-hydroxy-1-[(1E,3SR,4SR)-3-hydroxy-4-methyloct-1-en-6-yn-1-yl]-1H-cyclopenta[b]benzofuran-5-butanoate;AKOS032949706;BERAPROST SODIUM [MART.];BERAPROST SODIUM SALT [MI];15K99VDU5F;sodium;4-[(1R,2R,3aS,8bS)-2-hydroxy-1-[(E,3S)-3-hydroxy-4-methyloct-1-en-6-ynyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]butanoate;Monosodium (1RS,2RS,3aSR,8bSR)-2,3,3a,8b-tetrahydro-2-hydroxy-1-((1E,3SR,4RS)-3-hydroxy-4-methyloct-1-en-6-yn-1-yl)-1H-cyclopenta(b)benzofuran-5-butanoate Monosodium (1RS,2RS,3aSR,8bSR)-2,3,3a,8b-tetrahydro-2-hydroxy-1-((1E,3SR,4SR)-3-hydroxy-4-methyloct-1-en-6-yn-1-yl)-1H-cyclopenta(b)benzofuran-5-butanoate;Sodium 4-((2R,3AS,8BS)-2-hydroxy-1-((3S,E)-3-hydroxy-4-methyloct-1-en-6-yn-1-yl)-2,3,3a,8b-tetrahydro-1h-cyclopenta[b]benzofuran-5-y l)butanoate;Berasus LA;Tox21_112914;AKOS027470142;J-524272;MDL-201129;beraprost Na;RU-55100;G12865;DTXCID2028511;NCGC00183097-01;EX-A4022;Beracle;Prorner;CHEBI:31270;Berastolin;1H-Cyclopenta(b)benzofuran-5-butanoic acid, 2,3,3a,8b-tetrahydro-2-hydroxy-1-(3-hydroxy-4-methyl-1-octen-6-ynyl)-, monosodium salt;BERAPROST SODIUM [WHO-DD];CHEMBL435883;Beraprost sodium [USAN:JAN];

标识符

InChIKey：

LJCCZMFYFWMMDN-UHFFFAOYSA-N

Inchi：

1S/C24H30O5.Na/c1-3-4-7-15(2)19(25)13-12-17-20(26)14-21-23(17)18-10-5-8-16(24(18)29-21)9-6-11-22(27)28;/h5,8,10,12-13,15,17,19-21,23,25-26H,6-7,9,11,14H2,1-2H3,(H,27,28);

SMILES：

[Na].O=C(CCCC1C2OC3C(C=2C=CC=1)C(C=CC(C(CC#CC)C)O)C(O)C3)O

贝前列素钠(88475-69-8)物化性质

实验特性

LogP : 1.95120
PSA : 89.82000
沸点 : 572.1 °C at 760 mmHg
熔点 : 204-206°C
闪点 : 193.1 °C
溶解度 : Methanol (Slightly)
颜色与性状 : Solid powder

计算特性

精确分子量 : 420.19100
氢键供体数量 : 2
氢键受体数量 : 5
可旋转化学键数量 : 8
同位素质量 : 420.191
重原子数量 : 30
复杂度 : 665
同位素原子数量 : 0
确定原子立构中心数量 : 5
不确定原子立构中心数量 : 1
确定化学键立构中心数量 : 1
不确定化学键立构中心数量 : 0
共价键单元数量 : 2
拓扑分子极性表面积 : 89.8A^2

贝前列素钠(88475-69-8)安全信息

危险品运输编号： NONH for all modes of transport
危害声明：H315-H319-H335
警示性声明：P305+P351+P338
储存条件： −20°C
信号词： Warning

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贝前列素钠(88475-69-8)合成路线

合成路线：1 步

943544-75-0

_87%

88475-69-8

反应条件：

1.1 Solvents: Methanol ; rt
1.2 Reagents: Sodium hydroxide Solvents: Water ; 1 h, rt
1.3 Solvents: Methanol ; rt
1.4 Reagents: Sodium hydroxide Solvents: Water ; rt

参考文献：

Production of beraprost ester by selective reduction

, Hungary, , ,

合成路线：2 步

118072-82-5

88475-69-8

反应条件：

1.1 Reagents: 2,6-Di-tert-butyl-4-methylphenol Solvents: Toluene ; rt → 0 °C
1.2 Reagents: Diisobutylaluminum hydride Solvents: Toluene ; 0 °C → -78 °C
1.3 Solvents: Toluene ; -78 °C; -78 °C → -50 °C
1.4 Reagents: Hydrochloric acid Solvents: Water
2.1 Solvents: Methanol ; rt
2.2 Reagents: Sodium hydroxide Solvents: Water ; 1 h, rt
2.3 Solvents: Methanol ; rt
2.4 Reagents: Sodium hydroxide Solvents: Water ; rt

参考文献：

Production of beraprost ester by selective reduction

, Hungary, , ,

合成路线：3 步

943439-90-5

88475-69-8

反应条件：

1.1 Solvents: Methanol ; rt
1.2 Catalysts: Hydrochloric acid , Water ; rt
1.3 Reagents: Sodium bicarbonate Solvents: Water
2.1 Reagents: 2,6-Di-tert-butyl-4-methylphenol Solvents: Toluene ; rt → 0 °C
2.2 Reagents: Diisobutylaluminum hydride Solvents: Toluene ; 0 °C → -78 °C
2.3 Solvents: Toluene ; -78 °C; -78 °C → -50 °C
2.4 Reagents: Hydrochloric acid Solvents: Water
3.1 Solvents: Methanol ; rt
3.2 Reagents: Sodium hydroxide Solvents: Water ; 1 h, rt
3.3 Solvents: Methanol ; rt
3.4 Reagents: Sodium hydroxide Solvents: Water ; rt

参考文献：

Production of beraprost ester by selective reduction

, Hungary, , ,

合成路线：4 步

943439-92-7

70073-58-4

88475-69-8

反应条件：

1.1 Solvents: Toluene ; rt
1.2 Reagents: Hexamethylphosphoramide , Phosphoric acid ; rt
1.3 Reagents: Dicyclohexylcarbodiimide ; 3 h, rt
1.4 Reagents: Hexamethylphosphoramide , Phosphoric acid ; 1 h, rt
1.5 Solvents: Tetrahydrofuran ; rt → -10 °C
1.6 Reagents: Sodium hydride Solvents: Toluene ; -10 °C
1.7 Solvents: Toluene ; 2 h, -10 °C
2.1 Solvents: Methanol ; rt
2.2 Catalysts: Hydrochloric acid , Water ; rt
2.3 Reagents: Sodium bicarbonate Solvents: Water
3.1 Reagents: 2,6-Di-tert-butyl-4-methylphenol Solvents: Toluene ; rt → 0 °C
3.2 Reagents: Diisobutylaluminum hydride Solvents: Toluene ; 0 °C → -78 °C
3.3 Solvents: Toluene ; -78 °C; -78 °C → -50 °C
3.4 Reagents: Hydrochloric acid Solvents: Water
4.1 Solvents: Methanol ; rt
4.2 Reagents: Sodium hydroxide Solvents: Water ; 1 h, rt
4.3 Solvents: Methanol ; rt
4.4 Reagents: Sodium hydroxide Solvents: Water ; rt

参考文献：

Production of beraprost ester by selective reduction

, Hungary, , ,

合成路线：5 步

943439-93-8

88475-69-8

反应条件：

1.1 Solvents: Toluene ; rt → 50 °C
1.2 Reagents: Tetrabutylammonium fluoride ; 1.5 h, 45 - 50 °C
2.1 Solvents: Toluene ; rt
2.2 Reagents: Hexamethylphosphoramide , Phosphoric acid ; rt
2.3 Reagents: Dicyclohexylcarbodiimide ; 3 h, rt
2.4 Reagents: Hexamethylphosphoramide , Phosphoric acid ; 1 h, rt
2.5 Solvents: Tetrahydrofuran ; rt → -10 °C
2.6 Reagents: Sodium hydride Solvents: Toluene ; -10 °C
2.7 Solvents: Toluene ; 2 h, -10 °C
3.1 Solvents: Methanol ; rt
3.2 Catalysts: Hydrochloric acid , Water ; rt
3.3 Reagents: Sodium bicarbonate Solvents: Water
4.1 Reagents: 2,6-Di-tert-butyl-4-methylphenol Solvents: Toluene ; rt → 0 °C
4.2 Reagents: Diisobutylaluminum hydride Solvents: Toluene ; 0 °C → -78 °C
4.3 Solvents: Toluene ; -78 °C; -78 °C → -50 °C
4.4 Reagents: Hydrochloric acid Solvents: Water
5.1 Solvents: Methanol ; rt
5.2 Reagents: Sodium hydroxide Solvents: Water ; 1 h, rt
5.3 Solvents: Methanol ; rt
5.4 Reagents: Sodium hydroxide Solvents: Water ; rt

参考文献：

Production of beraprost ester by selective reduction

, Hungary, , ,

合成路线：6 步

943439-87-0

110-87-2

88475-69-8

反应条件：

1.1 Solvents: Toluene ; rt
1.2 Solvents: Tetrahydrofuran ; 1 h, rt
1.3 Reagents: Triethylamine
2.1 Solvents: Toluene ; rt → 50 °C
2.2 Reagents: Tetrabutylammonium fluoride ; 1.5 h, 45 - 50 °C
3.1 Solvents: Toluene ; rt
3.2 Reagents: Hexamethylphosphoramide , Phosphoric acid ; rt
3.3 Reagents: Dicyclohexylcarbodiimide ; 3 h, rt
3.4 Reagents: Hexamethylphosphoramide , Phosphoric acid ; 1 h, rt
3.5 Solvents: Tetrahydrofuran ; rt → -10 °C
3.6 Reagents: Sodium hydride Solvents: Toluene ; -10 °C
3.7 Solvents: Toluene ; 2 h, -10 °C
4.1 Solvents: Methanol ; rt
4.2 Catalysts: Hydrochloric acid , Water ; rt
4.3 Reagents: Sodium bicarbonate Solvents: Water
5.1 Reagents: 2,6-Di-tert-butyl-4-methylphenol Solvents: Toluene ; rt → 0 °C
5.2 Reagents: Diisobutylaluminum hydride Solvents: Toluene ; 0 °C → -78 °C
5.3 Solvents: Toluene ; -78 °C; -78 °C → -50 °C
5.4 Reagents: Hydrochloric acid Solvents: Water
6.1 Solvents: Methanol ; rt
6.2 Reagents: Sodium hydroxide Solvents: Water ; 1 h, rt
6.3 Solvents: Methanol ; rt
6.4 Reagents: Sodium hydroxide Solvents: Water ; rt

参考文献：

Production of beraprost ester by selective reduction

, Hungary, , ,

合成路线：7 步

132203-90-8

18162-48-6

88475-69-8

反应条件：

1.1 Reagents: Pyridine Solvents: Toluene ; rt
1.2 Solvents: Toluene ; 3 h, rt
2.1 Solvents: Toluene ; rt
2.2 Solvents: Tetrahydrofuran ; 1 h, rt
2.3 Reagents: Triethylamine
3.1 Solvents: Toluene ; rt → 50 °C
3.2 Reagents: Tetrabutylammonium fluoride ; 1.5 h, 45 - 50 °C
4.1 Solvents: Toluene ; rt
4.2 Reagents: Hexamethylphosphoramide , Phosphoric acid ; rt
4.3 Reagents: Dicyclohexylcarbodiimide ; 3 h, rt
4.4 Reagents: Hexamethylphosphoramide , Phosphoric acid ; 1 h, rt
4.5 Solvents: Tetrahydrofuran ; rt → -10 °C
4.6 Reagents: Sodium hydride Solvents: Toluene ; -10 °C
4.7 Solvents: Toluene ; 2 h, -10 °C
5.1 Solvents: Methanol ; rt
5.2 Catalysts: Hydrochloric acid , Water ; rt
5.3 Reagents: Sodium bicarbonate Solvents: Water
6.1 Reagents: 2,6-Di-tert-butyl-4-methylphenol Solvents: Toluene ; rt → 0 °C
6.2 Reagents: Diisobutylaluminum hydride Solvents: Toluene ; 0 °C → -78 °C
6.3 Solvents: Toluene ; -78 °C; -78 °C → -50 °C
6.4 Reagents: Hydrochloric acid Solvents: Water
7.1 Solvents: Methanol ; rt
7.2 Reagents: Sodium hydroxide Solvents: Water ; 1 h, rt
7.3 Solvents: Methanol ; rt
7.4 Reagents: Sodium hydroxide Solvents: Water ; rt

参考文献：

Production of beraprost ester by selective reduction

, Hungary, , ,