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

• ChemBase编号: 57810
• 分子式: C19H18N2O2
• 平均质量: 306.35842
• 单一同位素质量: 306.13682783
• SMILES: c1ccc2c(c1)c1c([nH]2)C(NC(C1)C(=O)O)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)C1NC(Cc2c1[nH]c1c2cccc1)C(=O)O
• InChI: InChI=1S/C19H18N2O2/c1-11-6-8-12(9-7-11)17-18-14(10-16(21-17)19(22)23)13-4-2-3-5-15(13)20-18/h2-9,16-17,20-21H,10H2,1H3,(H,22,23)
• InChIKey: AATJFFJZXDUIAL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-methylphenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-3-carboxylic acid
• IUPAC传统名: 1-(4-methylphenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-3-carboxylic acid
• 别名: 1-(4-Methylphenyl)-2,3,4,9-tetrahydro-1H-beta-carboline-3-carboxylic acid

登记号

• MDL号: MFCD00398789
• PubChem SID: 162062573
• PubChem CID: 3149730

理论计算性质

• Acid pKa: 2.0364137
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 1.1173676
• LogD (pH = 7.4): 1.085038
• Log P: 1.1173943
• 摩尔折射率: 88.7335 cm^3
• 极化性: 35.58201 Å^3
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false

产品相关信息

• 简要说明: 2 Isomers 1:1
• 分类: Derivatives & analogs of Natural Compounds