3-methyl-2,3,4,9-tetrahydro-1H-carbazole-8-carboxylic acid

• ChemBase编号: 256795
• 分子式: C14H15NO2
• 平均质量: 229.2744
• 单一同位素质量: 229.11027873
• SMILES: c12[nH]c3c(c2cccc1C(=O)O)CC(CC3)C
• Canonical SMILES: CC1CCc2c(C1)c1cccc(c1[nH]2)C(=O)O
• InChI: InChI=1S/C14H15NO2/c1-8-5-6-12-11(7-8)9-3-2-4-10(14(16)17)13(9)15-12/h2-4,8,15H,5-7H2,1H3,(H,16,17)
• InChIKey: YDECTAHOPWOBON-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-2,3,4,9-tetrahydro-1H-carbazole-8-carboxylic acid
• IUPAC传统名: 6-methyl-6,7,8,9-tetrahydro-5H-carbazole-1-carboxylic acid
• 别名: 3-methyl-2,3,4,9-tetrahydro-1H-carbazole-8-carboxylic acid

登记号

• MDL号: MFCD06755866
• PubChem SID: 164312705
• PubChem CID: 21239669

理论计算性质

• Acid pKa: 3.1175618
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 0.87862617
• LogD (pH = 7.4): -0.22589792
• Log P: 3.2329576
• 摩尔折射率: 66.463 cm^3
• 极化性: 26.186705 Å^3
• 极化表面积: 53.09 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

• 疏水性(logP): 4.158

产品相关信息

• 纯度: 95%