2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-3-carbaldehyde

• ChemBase编号: 10147
• 分子式: C13H11NO2
• 平均质量: 213.23194
• 单一同位素质量: 213.0789786
• SMILES: c1cc2c3c(c1)cc(c(=O)n3CCC2)C=O
• Canonical SMILES: O=Cc1cc2cccc3c2n(c1=O)CCC3
• InChI: InChI=1S/C13H11NO2/c15-8-11-7-10-4-1-3-9-5-2-6-14(12(9)10)13(11)16/h1,3-4,7-8H,2,5-6H2
• InChIKey: FPZDNTSHNYEKBC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-oxo-1-azatricyclo[7.3.1.0^5,^1^3]trideca-3,5,7,9(13)-tetraene-3-carbaldehyde; 2-oxo-1-azatricyclo[7.3.1.0^{5,13}]trideca-3,5,7,9(13)-tetraene-3-carbaldehyde
• IUPAC传统名: 2-oxo-1-azatricyclo[7.3.1.0^5,^1^3]trideca-3,5,7,9(13)-tetraene-3-carbaldehyde; 2-oxo-1-azatricyclo[7.3.1.0^{5,13}]trideca-3,5,7,9(13)-tetraene-3-carbaldehyde
• 别名: 2,3-二氢-5-羰基-1H,5H-1,4-苯并[ij]喹嗪-6-甲醛; 3-oxo-3,5,6,7-tetrahydropyrido[3,2,1-ij]quinoline-2-carbaldehyde; 5-Oxo-2,3-dihydro-1H,5H-pyrido[3,2,1-ij]quinoline-6-carboxaldehyde; 2,3-Dihydro-5-oxo-1H,5H-benzo[ij]quinolizine-6-carboxaldehyde; 5-Oxo-2,3-dihydro-1H,5H-benzo[ij]quinolizine-6-carboxaldehyde; 2,3-Dihydro-5-oxo-(1H,5H)-benzo[ij]quinoline-6-carboxaldehyde; 2,3-Dihydro-5-oxo-(1H,5H)-benzo[ij]-quinolizine-6-carboxaldehyde

登记号

• CAS号: 386715-48-6
• MDL号: MFCD01567808
• PubChem SID: 160973454
• PubChem CID: 2736141

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.3742924
• LogD (pH = 7.4): 1.3742924
• Log P: 1.3742924
• 摩尔折射率: 61.4546 cm^3
• 极化性: 22.854778 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: 214-216°C

安全信息

• 保存注意事项: Irritant
• 欧盟危险性物质标志: 刺激性(Irritant) (Xi)
• 危险公开号: 36/37/38
• 安全公开号: 26-37-60
• TSCA收录: false; 否
• GHS危险品标识: GHS07
• GHS危险声明: H315-H319-H335
• GHS警示性声明: P261-P305+P351+P338-P302+P352-P321-P405-P501A

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds