11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraene-10-carbaldehyde

• ChemBase编号: 10146
• 分子式: C12H9NO2
• 平均质量: 199.20536
• 单一同位素质量: 199.06332853
• SMILES: c1cc2c3c(c1)cc(c(=O)n3CC2)C=O
• Canonical SMILES: O=Cc1cc2cccc3c2n(c1=O)CC3
• InChI: InChI=1S/C12H9NO2/c14-7-10-6-9-3-1-2-8-4-5-13(11(8)9)12(10)15/h1-3,6-7H,4-5H2
• InChIKey: BHQKLXHVZPNJJF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 11-oxo-1-azatricyclo[6.3.1.0^4,^1^2]dodeca-4(12),5,7,9-tetraene-10-carbaldehyde; 11-oxo-1-azatricyclo[6.3.1.0^{4,12}]dodeca-4(12),5,7,9-tetraene-10-carbaldehyde
• IUPAC传统名: 11-oxo-1-azatricyclo[6.3.1.0^4,^1^2]dodeca-4(12),5,7,9-tetraene-10-carbaldehyde; 11-oxo-1-azatricyclo[6.3.1.0^{4,12}]dodeca-4(12),5,7,9-tetraene-10-carbaldehyde
• 别名: 4-oxo-2,4-dihydro-1H-pyrrolo[3,2,1-ij]quinoline-5-carbaldehyde; 1,2-Dihydro-4-oxo-pyrrolo[3,2,1-ij]-quinoline-5-carboxaldehyde; 1,2-Dihydro-4-oxopyrrolo[3,2,1-ij]quinoline-5-carboxaldehyde

登记号

• CAS号: 386715-47-5
• MDL号: MFCD01567793
• PubChem SID: 160973453
• PubChem CID: 2736146

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.92972374
• LogD (pH = 7.4): 0.92972374
• Log P: 0.92972374
• 摩尔折射率: 56.8536 cm^3
• 极化性: 21.014692 Å^3
• 极化表面积: 37.38 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

• 熔点: 108-110°C

安全信息

• 保存注意事项: Irritant
• TSCA收录: false

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds