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

• ChemBase编号: 68584
• 分子式: C12H11NO
• 平均质量: 185.22184
• 单一同位素质量: 185.08406398
• SMILES: [nH]1c2CCCC(=O)c2c2ccccc12
• Canonical SMILES: O=C1CCCc2c1c1ccccc1[nH]2
• InChI: InChI=1S/C12H11NO/c14-11-7-3-6-10-12(11)8-4-1-2-5-9(8)13-10/h1-2,4-5,13H,3,6-7H2
• InChIKey: DSXKDTZEIWTHRO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,3,4,9-tetrahydro-1H-carbazol-4-one
• IUPAC传统名: 1,2,3,9-tetrahydrocarbazol-4-one
• 别名: 2,3-dihydro-1H-carbazol-4(9H)-one; 1,2,3,4-Tetrahydro-4-oxocarbazole; 2,3,4,9-Tetrahydro-1H-carbazol-4-one; 1,2,3,4-Tetrahydro-4-oxocarbazole; 1,2,3,4-Tetrahydrocarbazol-4-one; 1,2-Dihydro-4(3H)-carbazolone; 2,3-Dihydrocarbazol-4(1H)-one; 4-Oxo-1,2,3,4-tetrahydrocarbazole; 1,2,3,9-Tetrahydro-4H-carbazol-4-one

登记号

• CAS号: 15128-52-6
• MDL号: MFCD00173749
• PubChem SID: 162034315
• PubChem CID: 929130

理论计算性质

• Acid pKa: 12.996163
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 2.1439803
• LogD (pH = 7.4): 2.1439793
• Log P: 2.1439803
• 摩尔折射率: 55.4447 cm^3
• 极化性: 22.269583 Å^3
• 极化表面积: 32.86 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

• 外观: White Powder
• 熔点: 215 - 217°C; 224-226°C
• 疏水性(logP): 2.523

安全信息

• 保存条件: Refrigerator
• 保存注意事项: IRRITANT; Irritant
• TSCA收录: false

产品相关信息

• 纯度: 95%; 95+%
• 分类: Derivatives & analogs of Natural Compounds

详细说明

Toronto Research Chemicals - T293300

A carbazole derivative with antimycobacterial activity.

参考文献

• Romeo, G., et al.: Bioorg. Med. Chem., 14, 5211 (2006)