8-hydroxy-4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-7-carbaldehyde

• ChemBase编号: 85178
• 分子式: C17H23NO2
• 平均质量: 273.37002
• 单一同位素质量: 273.17287898
• SMILES: N12c3c(cc(c(c3C(C)(C)CC1)O)C=O)C(C)(C)CC2
• Canonical SMILES: O=Cc1cc2c3c(c1O)C(C)(C)CCN3CCC2(C)C
• InChI: InChI=1S/C17H23NO2/c1-16(2)5-7-18-8-6-17(3,4)13-14(18)12(16)9-11(10-19)15(13)20/h9-10,20H,5-8H2,1-4H3
• InChIKey: ZBVWJSQPIHQKQJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-hydroxy-4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.0^5,^1^3]trideca-5,7,9(13)-triene-7-carbaldehyde; 6-hydroxy-4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.0^{5,13}]trideca-5,7,9(13)-triene-7-carbaldehyde
• IUPAC传统名: 8-hydroxy-4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.0^5,^1^3]trideca-5,7,9(13)-triene-7-carbaldehyde; 6-hydroxy-4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.0^{5,13}]trideca-5,7,9(13)-triene-7-carbaldehyde
• 别名: 8-Hydroxy-1,1,7,7-tetramethyljulolidine-9-carboxaldehyde; 8-hydroxy-1,1,7,7-tetramethyl-2,3,6,7-tetrahydro-1H,5H-pyrido[3,2,1-ij]quinoline-9-carboxaldehyde

登记号

• CAS号: 115662-09-4
• MDL号: MFCD00142785
• PubChem SID: 162072294
• PubChem CID: 737089

理论计算性质

• Acid pKa: 9.390662
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.282648
• LogD (pH = 7.4): 4.27888
• Log P: 4.2832737
• 摩尔折射率: 82.9201 cm^3
• 极化性: 30.764334 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

产品相关信息

• 纯度: 95+%