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

• ChemBase编号: 160248
• 分子式: C12H11N3
• 平均质量: 197.23584
• 单一同位素质量: 197.09529737
• SMILES: Nc1cc2[nH]c3ccccc3c2c(n1)C
• Canonical SMILES: Nc1nc(C)c2c(c1)[nH]c1c2cccc1
• InChI: InChI=1S/C12H11N3/c1-7-12-8-4-2-3-5-9(8)15-10(12)6-11(13)14-7/h2-6,15H,1H3,(H2,13,14)
• InChIKey: LKKMLIBUAXYLOY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-5H-pyrido[4,3-b]indol-3-amine
• IUPAC传统名: 1-methyl-5H-pyrido[4,3-b]indol-3-amine
• 别名: 1-Methyl-5H-pyrido[4,3-b]indol-3-amine; 1-Methyl-3-amino-5H-pyrido[4,3-b]indole; Trp-P-2; Tryptophan p 2; 3-Amino-1-methyl-5H-pyrido[4,3-b]indoleDISCONTINUED See A618001

登记号

• CAS号: 62450-07-1
• PubChem SID: 162254383
• PubChem CID: 5284476

理论计算性质

• Acid pKa: 13.090482
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): -0.18369637
• LogD (pH = 7.4): -0.022494655
• Log P: 1.770115
• 摩尔折射率: 60.9207 cm^3
• 极化性: 25.17859 Å^3
• 极化表面积: 54.7 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Dimethyl Sulfoxide
• 外观: Beige-Brown Crystalline Solid
• 熔点: >300°C

详细说明

Toronto Research Chemicals - A618000

Carcinogen.

参考文献

• Mutation Research, 187, 99-103 (1984)
• Eisenbrand & Tang: Toxicology, 84, 1 (1984)
• Sugimura, T., et al.: Mutation Research, 290, 43 (1984)
• Ohgaki, H., et al.: Carcinogenesis, 5, 921 (1984)