CAS 72254-58-1|Trp-P-2 Acetate|3-Amino-1-methyl-5H-pyrido[4,3-b]indole acetate|1-methyl-5H-pyrido[4,3-b]indol-3-amine; acetic acid|1-Methyl-5H-pyrido[4,3-b]indol-3-amine|1-Methyl-3-amino-5H-pyrido[4...

基本信息

化学结构

分子式

C₁₄H₁₅N₃O₂

分子量

257.2878

精确质量

257.11642674

电荷

InChI

InChI=1S/C12H11N3.C2H4O2/c1-7-12-8-4-2-3-5-9(8)15-10(12)6-11(13)14-7;1-2(3)4/h2-6,15H,1H3,(H2,13,14);1H3,(H,3,4)

InChIKey

AASZBFHIHXZWRI-UHFFFAOYSA-N

Canonic Smiles

Nc1nc(C)c2c(c1)[nH]c1c2cccc1.CC(=O)O

Isomeric Smiles

[nH]1c2c(cccc2)c2c1cc(nc2C)N.OC(=O)C

计算属性

JChem

Acid pKa

13.090482

质子受体

质子供体

LogD (pH = 5.5)

-0.18369637

LogD (pH = 7.4)

-0.022494655

Log P

1.770115

摩尔折射率

60.9207

极化性

25.17859

极化表面积

54.7

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

别名

Trp-P-2 Acetate3-Amino-1-methyl-5H-pyrido[4,3-b]indole acetate1-Methyl-5H-pyrido[4,3-b]indol-3-amine1-Methyl-3-amino-5H-pyrido[4,3-b]indole AcetateTryptophan p 2 Acetate1-Methyl-5H-pyrido[4,3-b]indol-3-amine acetate3-AMINO-1-METHYL-5H-PYRIDO[4,3-b] INDOLE ACETATE

IUPAC标准名

1-methyl-5H-pyrido[4,3-b]indol-3-amine; acetic acid

IUPAC传统名

1-methyl-5H-pyrido[4,3-b]indol-3-amine; acetic acid

名称和标识

数据登录号

CAS号

72254-58-1

PubChem CID

5284475

PubChem SID

162042802