3-(hydroxymethyl)-1-azatricyclo[7.3.1.0^{5,13}]trideca-3,5,7,9(13)-tetraen-2-one

• ChemBase编号: 10065
• 分子式: C13H13NO2
• 平均质量: 215.24782
• 单一同位素质量: 215.09462866
• SMILES: c1cc2c3c(c1)cc(c(=O)n3CCC2)CO
• Canonical SMILES: OCc1cc2cccc3c2n(c1=O)CCC3
• InChI: InChI=1S/C13H13NO2/c15-8-11-7-10-4-1-3-9-5-2-6-14(12(9)10)13(11)16/h1,3-4,7,15H,2,5-6,8H2
• InChIKey: IEMXDQUCFFPIEV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(hydroxymethyl)-1-azatricyclo[7.3.1.0^{5,13}]trideca-3,5,7,9(13)-tetraen-2-one; 3-(hydroxymethyl)-1-azatricyclo[7.3.1.0^5,^1^3]trideca-3,5,7,9(13)-tetraen-2-one
• IUPAC传统名: 3-(hydroxymethyl)-1-azatricyclo[7.3.1.0^{5,13}]trideca-3,5,7,9(13)-tetraen-2-one; 3-(hydroxymethyl)-1-azatricyclo[7.3.1.0^5,^1^3]trideca-3,5,7,9(13)-tetraen-2-one
• 别名: 2,3-Dihydro-6-hydroxymethyl-(1H)-benzo[ij]quinolizin-5-one; 2-(hydroxymethyl)-6,7-dihydropyrido[3,2,1-ij]quinolin-3(5H)-one; 2,3-Dihydro-6-hydroxymethyl-1H,5H-pyrido[3,2,1-ij]quinolin-5-one

登记号

• CAS号: 386704-11-6
• MDL号: MFCD01567811
• PubChem SID: 160973372
• PubChem CID: 2736132

理论计算性质

• Acid pKa: 14.9032955
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.0604446
• LogD (pH = 7.4): 1.060445
• Log P: 1.060445
• 摩尔折射率: 62.4375 cm^3
• 极化性: 23.401604 Å^3
• 极化表面积: 40.54 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: 130-132°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