ethyl 6-hydroxy-3H,3aH,4H,5H,9bH-cyclopenta[c]quinoline-4-carboxylate

• ChemBase编号: 14164
• 分子式: C15H17NO3
• 平均质量: 259.30038
• 单一同位素质量: 259.12084341
• SMILES: C12c3c(NC(C1CC=C2)C(=O)OCC)c(ccc3)O
• Canonical SMILES: CCOC(=O)C1Nc2c(O)cccc2C2C1CC=C2
• InChI: InChI=1S/C15H17NO3/c1-2-19-15(18)14-11-6-3-5-9(11)10-7-4-8-12(17)13(10)16-14/h3-5,7-9,11,14,16-17H,2,6H2,1H3
• InChIKey: VTFJMPZCUSAADD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 6-hydroxy-3H,3aH,4H,5H,9bH-cyclopenta[c]quinoline-4-carboxylate
• IUPAC传统名: ethyl 6-hydroxy-3H,3aH,4H,5H,9bH-cyclopenta[c]quinoline-4-carboxylate
• 别名: 6-Hydroxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c] quinoline-4-carboxylic acid ethyl ester

登记号

• MDL号: MFCD12026487
• PubChem SID: 160977471
• PubChem CID: 16654881

理论计算性质

• Acid pKa: 10.138887
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.0904605
• LogD (pH = 7.4): 2.089683
• Log P: 2.0904703
• 摩尔折射率: 74.4265 cm^3
• 极化性: 27.714039 Å^3
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false