97845-60-8 (酯化物,9-4-Acetoxy-3-(acetoxymethyl)butyl-2-amino-6-chloropurine)

快速询单

结构式：

酯化物MOL文件

CAS号：

97845-60-8

中文名称：

酯化物

英文名称：

9-4-Acetoxy-3-(acetoxymethyl)butyl-2-amino-6-chloropurine

分子式：

C₁₄H₁₈ClN₅O₄

分子量：

355.776821613312

API：

Famciclovir

酯化物(97845-60-8)名称与标识符

名称

中文别名：

酯化物;泛昔洛韦中间体;法昔洛韦中间体;6-氯泛昔洛韦;9-(4-乙酰氧基-3-乙酰氧甲基丁基)-2-氨基-6-氯嘌呤;泛昔洛韦杂质;泛昔洛韦杂质标准品;酯化物(泛昔洛韦中间体);法昔洛韦中间体双;2-(2-(2-氨基-6-氯-9H-嘌呤-9-基)乙基)丙烷-1，3-二乙酸二酯;

英文别名：

2-(2-(2-Amino-6-chloro-9H-purin-9-yl)ethyl)propane-1,3-diyl diacetate;1,3-Propanediol,2-[2-(2-amino-6-chloro-9H-purin-9-yl)ethyl]diacetate(ester)(9Cl);intermediate of Famciclover;9-(4-acetoxy-3-acetoxymethylbut-1-yl)-2-amino-6-chloropurine;9-(4-ACETOXY-3-ACETOXYMETHYLBUTYL)-2-AMINO-6-CHLOROPURINE;9-[4-Acetoxy-3-(acetoxymethyl)butyl]-2-amino-6-chloropurine;[2-(acetyloxymethyl)-4-(2-amino-6-chloropurin-9-yl)butyl] acetate;2-(2-(2-Amino-6-chloro-9H-purin-9-yl)-ethyl)propane-1,3-diyl diacetate;1,3-Propanediol,2-[2-(2-amino-6-chloro-9H-purin-9-yl)ethyl]-, diacetate (ester) (9CI);9-[4-Acetoxy-3-(acetoxymethyl)butyl]-2-amino-6-chl;1,3-Propanediol,2-[2-(2-amino-6-chloro-9H-purin-9-yl)ethyl]-, 1,3-diacetate;1,1′-[2-[2-(2-amino-6-chloro-9H-purin-9-yl)ethyl]-1,3-propanediyl] diacetate (ACI);1,3-Propanediol, 2-[2-(2-amino-6-chloro-9H-purin-9-yl)ethyl]-, diacetate (ester) (9CI);2-Amino-6-chloro-9-(4-acetoxy-3-acetoxymethylbutyl)purine;6-Chloro Famciclovir Impurity;2-[2-(2-Amino-6-chloro-9H-purin-9-yl)ethyl]propane-1,3-diyl Diacetate;CS-0155003;2-(2-(2-Amino-6-chloro-9H-purin-9-yl)ethyl)propane-1,3-diyldiacetate;NS00077599;DTXSID60436245;9-(4-Acetoxy-3-acetoxymethylbut-1-yl)-2-amino-6-chloro purine;1,3-PROPANEDIOL, 2-(2-(2-AMINO-6-CHLORO-9H-PURIN-9-YL)ETHYL)-, 1,3-DIACETATE;Acetic acid 2-acetoxymethyl-4-(2-amino-6-chloro-purin-9-yl)-butyl ester;EC 619-293-7;9-(4-acetoxy-3-acetoxymethyl-but-1-yl)-2-amino-6-chloropurine;AKOS015892535;6-Chloro famciclovir;1,3-Propanediol, 2-[2-(2-amino-6-chloro-9H-purin-9-yl)ethyl]-, 1,3-diacetate ; 1,3-Propanediol, 2-[2-(2-amino-6-chloro-9H-purin-9-yl)ethyl]-, diacetate (ester) (9CI); 9-[4-Acetoxy-3-(acetoxymethyl)butyl]-2-amino-6-chloropurine; 6-Chloro Famciclovir; 6-Chlorofamciclovir;SCHEMBL3155583;[2-(acetoxymethyl)-4-(2-amino-6-chloro-purin-9-yl)butyl] acetate;1,3-Propanediol,2-[2-(2-amino-6-chloro-9H-purin-9-yl)ethyl]diacetate(ester)(9Cl;1,1'-(2-(2-(2-AMINO-6-CHLORO-9H-PURIN-9-YL)ETHYL)-1,3-PROPANEDIYL) DIACETATE;KXPSHSVVYGZKAV-UHFFFAOYSA-N;DB-057687;2-[(acetyloxy)methyl]-4-(2-amino-6-chloro-9H-purin-9-yl)butyl acetate;6-CHLORO FAMCICLOVIR [USP IMPURITY];9-(4-acetoxy-3-acetoxymethylbut-l-yl)-2-amino-6-chloropurine;BS-42437;97845-60-8;9-(4-ACETOXY-3-(ACETOXYMETHYL)BUTYL)-2-AMINO-6-CHLOROPURINE;BCP11984;C14H18ClN5O4;AC-9090;V9DM57H0B7;(2-(ACETYLOXYMETHYL)-4-(2-AMINO-6-CHLOROPURIN-9-YL)BUTYL) ACETATE;SY317260;MFCD08458206;UNII-V9DM57H0B7;

标识符

MDL：

MFCD08458206

InChIKey：

KXPSHSVVYGZKAV-UHFFFAOYSA-N

Inchi：

1S/C14H18ClN5O4/c1-8(21)23-5-10(6-24-9(2)22)3-4-20-7-17-11-12(15)18-14(16)19-13(11)20/h7,10H,3-6H2,1-2H3,(H2,16,18,19)

SMILES：

O=C(C)OCC(CCN1C2C(=C(N=C(N)N=2)Cl)N=C1)COC(C)=O

酯化物(97845-60-8)物化性质

实验特性

LogP : 1.77560
PSA : 122.22000
折射率 : 1.64
沸点 : 574.979ºC at 760 mmHg
闪点 : 574.979ºC at 760 mmHg
颜色与性状 : 白色结晶粉末
密度 : 1.496

计算特性

精确分子量 : 355.10500
氢键供体数量 : 2
氢键受体数量 : 9
可旋转化学键数量 : 9
同位素质量 : 355.1047318g/mol
重原子数量 : 24
复杂度 : 437
同位素原子数量 : 0
确定原子立构中心数量 : 0
不确定原子立构中心数量 : 0
确定化学键立构中心数量 : 0
不确定化学键立构中心数量 : 0
共价键单元数量 : 1
疏水参数计算参考值（XlogP） : 1
互变异构体数量 : 3
表面电荷 : 0
拓扑分子极性表面积 : 122Å²

酯化物(97845-60-8)安全信息

安全说明： H303+H313+H333
危害声明：H303吞入可能有害+H313皮肤接触可能有害+H333吸入可能对身体有害
警示性声明：P264+P280+P305+P351+P338+P337+P313
储存条件： Store at recommended temperature
信号词： warning

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酯化物(97845-60-8)合成路线

合成路线：1 步

172529-94-1

108-24-7

_77%77%

97845-60-8

反应条件：

1.1 Catalysts: Triethylamine , 4-(Dimethylamino)pyridine Solvents: Dichloromethane ; reflux; 1 h, reflux; reflux → rt
1.2 Reagents: Sodium hydroxide Solvents: Water ; pH 6.5, rt
1.1 Reagents: Triethylamine Catalysts: 4-(Dimethylamino)pyridine Solvents: Dichloromethane ; 25 - 35 °C; 35 °C → 45 °C; 3 h, 45 °C
1.1 Reagents: Triethylamine Solvents: Dichloromethane ; 1 h, heated; pH 7, rt

参考文献：

Synthesis of FamciclovirImproved process for preparation of penciclovir and intermediates thereofSynthesis and structural elucidation of Famciclovir

Chen, Wen-hun Rani, B. Sudha; et al, Huaxue Shiji, 2006, 28(3), 185-186

合成路线：1 步

256945-18-3

_77%77%

97845-60-8

反应条件：

1.1 Reagents: Tetrabutylammonium chloride Solvents: Acetonitrile ; rt → 0 °C
1.2 Reagents: Triethylamine , Phosphorus oxychloride ; 1 h, 80 °C
1.3 Reagents: Sodium hydroxide Solvents: Dichloromethane , Water ; 0 °C
1.4 Reagents: Sodium bicarbonate Solvents: Water ; 0.5 h, rt
1.5 Solvents: Methanol ; 25 h, 15 °C; pH 1
1.6 Reagents: Sodium bicarbonate Solvents: Water ; pH 1 → pH 7.0; 1.5 h, 0 °C

参考文献：

Practical syntheses of penciclovir and famciclovir from N2-acetyl-7-benzylguanine

Torii, Takayoshi; et al, Tetrahedron, 2006, 62(24), 5709-5716

合成路线：1 步

127047-77-2

10310-21-1

_50-75%75%50%

97845-60-8

反应条件：

1.1 Reagents: Potassium carbonate Solvents: Dimethylformamide
1.1 Reagents: Potassium carbonate Solvents: Dimethylformamide ; 16 h, rt

参考文献：

The effect of the C-6 substituent on the regioselectivity of N-alkylation of 2-aminopurinesSynthesis of penciclovir

Geen, Graham R.; et al Chen, Meiling; et al, Tetrahedron, 1990, 46(19), 6903-14

合成路线：1 步

172529-93-0

108-24-7

_63-70%70%63%

97845-60-8

反应条件：

1.1 Reagents: Sodium borohydride Solvents: Dichloromethane
1.2 Reagents: Triethylamine , 4-(Dimethylamino)pyridine Solvents: Dichloromethane
1.1 Reagents: Sodium borohydride Solvents: Dichloromethane ; 20 min, 20 °C
1.2 Reagents: Methanol ; 20 °C; 2 h, 25 °C
1.3 Reagents: Hydrochloric acid Solvents: Water ; pH 6.8
1.4 Reagents: Triethylamine Catalysts: 4-(Dimethylamino)pyridine Solvents: 1,2-Dichloroethane ; 20 min, rt
1.5 reflux; 2 h, reflux; reflux → 20 °C; < 20 °C
1.6 Reagents: Sodium hydroxide Solvents: Water ; pH 6.8
1.1 Reagents: Sodium borohydride Solvents: Methanol , Dichloromethane ; 20 °C; 20 h, 20 - 22 °C; 90 min, 20 - 22 °C
1.2 Reagents: Hydrochloric acid Solvents: Water ; 20 - 22 °C; pH 6 - 7, 20 - 22 °C
1.3 Reagents: Triethylamine Catalysts: 4-(Dimethylamino)pyridine Solvents: Dichloromethane ; 20 - 30 min, reflux; 90 min, reflux; reflux → 20 °C
1.4 Reagents: Sodium hydroxide Solvents: Water ; neutralized

参考文献：

Preparation of antiviral purine derivativesImproved synthesis of penciclovirMethod for manufacturing of antiviral agents derived from purine compounds

Deng, Yan; et al, World Intellectual Property Organization, 2009, 26(9), 737-739

合成路线：1 步

97845-72-2

_67-70%70%67%

97845-60-8

反应条件：

1.1 Reagents: Tetrabutylammonium chloride Solvents: Acetonitrile ; rt → 0 °C
1.2 Reagents: N,N-Dimethylaniline , Phosphorus oxychloride ; 1 h, 70 °C
1.3 Reagents: Sodium bicarbonate Solvents: Dichloromethane , Water ; rt
1.4 Solvents: Methanol , Water ; 1.5 h, -5 °C
1.1 Reagents: Benzyltriethylammonium chloride , N,N-Dimethylaniline , Phosphorus oxychloride Solvents: Acetonitrile ; 0 °C; 1.5 h, 70 °C
1.2 Solvents: Methanol , Water ; 1.5 h, 0 °C

参考文献：

Practical syntheses of penciclovir and famciclovir from N2-acetyl-7-benzylguanineVirtual Screening of Acyclovir Derivatives as Potential Antiviral Agents: Design, Synthesis, and Biological Evaluation of New Acyclic Nucleoside ProTides

Torii, Takayoshi; et al Derudas, Marco ; et al, Tetrahedron, 2006, 62(24), 5709-5716

合成路线：1 步

122497-17-0

108-24-7

_69%69%

97845-60-8

反应条件：

1.1 Reagents: Sodium borohydride Solvents: Dichloromethane ; 20 °C
1.2 Reagents: Methanol ; 2 h, 20 - 22 °C; 1.5 h, 20 - 22 °C
1.3 Reagents: Hydrochloric acid Solvents: Water ; pH 6.7 - 7, 20 - 22 °C
1.4 Reagents: Triethylamine Catalysts: 4-(Dimethylamino)pyridine Solvents: Dichloromethane ; 20 - 30 min, reflux; 1.5 h, reflux; reflux → 20 °C
1.5 Reagents: Sodium hydroxide Solvents: Water ; pH 6.4 - 6.5

参考文献：

An improved and commercially viable process for the preparation of famciclovir

, India, , ,

合成路线：1 步