3-[(2-hydroxyethyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid

• ChemBase编号: 11206
• 分子式: C11H15NO4
• 平均质量: 225.2411
• 单一同位素质量: 225.10010797
• SMILES: C12C(C(C(C=C1)C2)C(=O)O)C(=O)NCCO
• Canonical SMILES: OCCNC(=O)C1C2C=CC(C1C(=O)O)C2
• InChI: InChI=1S/C11H15NO4/c13-4-3-12-10(14)8-6-1-2-7(5-6)9(8)11(15)16/h1-2,6-9,13H,3-5H2,(H,12,14)(H,15,16)
• InChIKey: HIPBOCNLZIVYDL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(2-hydroxyethyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
• IUPAC传统名: 3-[(2-hydroxyethyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
• 别名: 3-(2-Hydroxyethylcarbamoyl)-bicyclo[2.2.1]-hept-5-ene-2-carboxylic acid

登记号

• MDL号: MFCD06799410
• PubChem SID: 160974513
• PubChem CID: 3133168

理论计算性质

• Acid pKa: 4.2632113
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -2.1157067
• LogD (pH = 7.4): -3.846118
• Log P: -0.8566456
• 摩尔折射率: 56.9076 cm^3
• 极化性: 21.729435 Å^3
• 极化表面积: 86.63 Å^2
• 可自由旋转的化学键: 4
• 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