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

• ChemBase编号: 77962
• 分子式: C14H15N3O2
• 平均质量: 257.2878
• 单一同位素质量: 257.11642674
• SMILES: [nH]1c2c(cccc2)c2c1cc(nc2C)N.OC(=O)C
• Canonical SMILES: Nc1nc(C)c2c(c1)[nH]c1c2cccc1.CC(=O)O
• 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

名称和登记号

名称

• 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
• 别名: 1-Methyl-5H-pyrido[4,3-b]indol-3-amine; 1-Methyl-3-amino-5H-pyrido[4,3-b]indole Acetate; Tryptophan p 2 Acetate; 1-Methyl-5H-pyrido[4,3-b]indol-3-amine acetate; 3-Amino-1-methyl-5H-pyrido[4,3-b]indole acetate; Trp-P-2 Acetate; 3-AMINO-1-METHYL-5H-PYRIDO[4,3-b] INDOLE ACETATE

登记号

• CAS号: 72254-58-1
• PubChem SID: 162042802
• PubChem CID: 5284475

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: DMSO; Methanol
• 外观: Tan Solid
• 熔点: >206°C (dec.)

安全信息

• 保存条件: 0°C; Refrigerator
• 保存注意事项: Irritant/Mutagen
• RTECS编号: UU9355000

产品相关信息

• 纯度: ≥98%

详细说明

MP Biomedicals - 02154192

(Trp-P-2 Acetate) Purity: ≥98%

Toronto Research Chemicals - A618001

Carcinogen.

参考文献

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