4-[(diethylamino)methyl]-5-ethylfuran-2-carboxylic acid hydrochloride

• ChemBase编号: 30646
• 分子式: C12H20ClNO3
• 平均质量: 261.7451
• 单一同位素质量: 261.11317119
• SMILES: c1(cc(oc1CC)C(=O)O)CN(CC)CC.Cl
• Canonical SMILES: CCc1oc(cc1CN(CC)CC)C(=O)O.Cl
• InChI: InChI=1S/C12H19NO3.ClH/c1-4-10-9(8-13(5-2)6-3)7-11(16-10)12(14)15;/h7H,4-6,8H2,1-3H3,(H,14,15);1H
• InChIKey: PTKQOVRNUZHEAF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(diethylamino)methyl]-5-ethylfuran-2-carboxylic acid hydrochloride
• IUPAC传统名: 4-[(diethylamino)methyl]-5-ethylfuran-2-carboxylic acid hydrochloride
• 别名: 4-Diethylaminomethyl-5-ethyl-furan-2-carboxylic acid hydrochloride

登记号

• MDL号: MFCD11506487
• PubChem SID: 160993953
• PubChem CID: 6603152

理论计算性质

• Acid pKa: 2.7517657
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.6629971
• LogD (pH = 7.4): -0.6760763
• Log P: -0.66294354
• 摩尔折射率: 63.4187 cm^3
• 极化性: 23.877457 Å^3
• 极化表面积: 53.68 Å^2
• 可自由旋转的化学键: 6
• 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