CAS 96551-22-3|tert-butyl 3-(hydroxymethyl)indole-1-carboxylate|tert-Butyl 3-(hydroxymethyl)-1H-indole-1-carboxylate|tert-butyl 3-(hydroxymethyl)-1H-indole-1-carboxylate|tert-Butyl 3-(hydroxymethyl)...

基本信息

化学结构

分子式

C₁₄H₁₇NO₃

分子量

247.28968

精确质量

247.12084341

电荷

InChI

InChI=1S/C14H17NO3/c1-14(2,3)18-13(17)15-8-10(9-16)11-6-4-5-7-12(11)15/h4-8,16H,9H2,1-3H3

InChIKey

OOVPQKQFSDFRFA-UHFFFAOYSA-N

Canonic Smiles

OCc1cn(c2c1cccc2)C(=O)OC(C)(C)C

Isomeric Smiles

n1(C(=O)OC(C)(C)C)cc(c2c1cccc2)CO

计算属性

JChem

Acid pKa

14.934219

质子受体

质子供体

LogD (pH = 5.5)

2.297718

LogD (pH = 7.4)

2.2977178

Log P

2.297718

摩尔折射率

68.6599

极化性

27.941761

极化表面积

51.46

可自由旋转的化学键

里宾斯基五规则

true

数据来源

名称和标识

IUPAC传统名

tert-butyl 3-(hydroxymethyl)indole-1-carboxylate

别名

tert-Butyl 3-(hydroxymethyl)-1H-indole-1-carboxylatetert-Butyl 3-(hydroxymethyl)-1H-indole-1-carboxylate3-(Hydroxymethyl)-1H-indole, N-BOC protected1-Boc-3-Hydroxymethylindoletert-Butyl 3-(hydroxymethyl)indole-1-carboxylate3-Hydroxymethyl-1H-indole-1-carboxylic Acid tert-Butyl Ester3-Hydroxymethyl-1H-indole-1-carboxylic Acid 1,1-Dimethylethyl Ester

IUPAC标准名

tert-butyl 3-(hydroxymethyl)-1H-indole-1-carboxylate

名称和标识

数据登录号

CAS号

MDL号

PubChem CID

PubChem SID