9-methyl-2,3,4,9-tetrahydro-1H-carbazol-1-one

• ChemBase编号: 143698
• 分子式: C13H13NO
• 平均质量: 199.24842
• 单一同位素质量: 199.09971404
• SMILES: Cn1c2ccccc2c2c1C(=O)CCC2
• Canonical SMILES: O=C1CCCc2c1n(C)c1c2cccc1
• InChI: InChI=1S/C13H13NO/c1-14-11-7-3-2-5-9(11)10-6-4-8-12(15)13(10)14/h2-3,5,7H,4,6,8H2,1H3
• InChIKey: IGFSAVURETUQDW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-methyl-2,3,4,9-tetrahydro-1H-carbazol-1-one
• IUPAC传统名: 9-methyl-3,4-dihydro-2H-carbazol-1-one
• 别名: 9-methyl-2,3,4,9-tetrahydro-1H-carbazol-1-one; 9-Methyl-2,3,4,9-tetrahydro-1H-carbazol-1-one

登记号

• CAS号: 1485-19-4
• MDL号: MFCD00230526
• PubChem SID: 162237915
• PubChem CID: 271463

理论计算性质

• Acid pKa: 17.081833
• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 2.5235639
• LogD (pH = 7.4): 2.5235639
• Log P: 2.5235639
• 摩尔折射率: 60.1874 cm^3
• 极化性: 24.031925 Å^3
• 极化表面积: 22.0 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: true

分子性质

产品相关信息

• Empirical Formula (Hill Notation): C13H13NO

详细说明

Sigma Aldrich - CBR00507

Other Notes
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