1H,2H,3H,4H,9H-pyrido[3,4-b]indole-1-carboxylic acid

• ChemBase编号: 178299
• 分子式: C12H12N2O2
• 平均质量: 216.23588
• 单一同位素质量: 216.08987763
• SMILES: c1ccc2c(c1)c1c([nH]2)C(NCC1)C(=O)O
• Canonical SMILES: OC(=O)C1NCCc2c1[nH]c1c2cccc1
• InChI: InChI=1S/C12H12N2O2/c15-12(16)11-10-8(5-6-13-11)7-3-1-2-4-9(7)14-10/h1-4,11,13-14H,5-6H2,(H,15,16)
• InChIKey: XGCIVVYTCDKDLC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1H,2H,3H,4H,9H-pyrido[3,4-b]indole-1-carboxylic acid
• IUPAC传统名: 1H,2H,3H,4H,9H-pyrido[3,4-b]indole-1-carboxylic acid
• 别名: 2,3,4,9-Tetrahydro-1H-pyrido[3,4-b]indole-1-carboxylic Acid; 1,2,3,4-Tetrahydro-β-carboline-1-carboxylic Acid

登记号

• CAS号: 6649-91-8
• PubChem SID: 164234209
• PubChem CID: 145879

理论计算性质

• Acid pKa: 1.903621
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -1.1891435
• LogD (pH = 7.4): -1.1977286
• Log P: -1.1892647
• 摩尔折射率: 59.4095 cm^3
• 极化性: 24.12063 Å^3
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: DMSO
• 外观: Off-White Solid
• 熔点: 210-212°C

安全信息

• 保存条件: -20°C Freezer

详细说明

Toronto Research Chemicals - T293260

Used in the study of neurodegenerative diseases.

参考文献

• J. Chin. Chem. Soc. (Taipei), 41, 231 (1994)