5-ethyl-4-(pyrrolidin-1-ylmethyl)furan-2-carboxylic acid hydrochloride

• ChemBase编号: 30645
• 分子式: C12H18ClNO3
• 平均质量: 259.72922
• 单一同位素质量: 259.09752112
• SMILES: c1(cc(oc1CC)C(=O)O)CN1CCCC1.Cl
• Canonical SMILES: CCc1oc(cc1CN1CCCC1)C(=O)O.Cl
• InChI: InChI=1S/C12H17NO3.ClH/c1-2-10-9(7-11(16-10)12(14)15)8-13-5-3-4-6-13;/h7H,2-6,8H2,1H3,(H,14,15);1H
• InChIKey: LRGNRKKGFWKXJP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethyl-4-(pyrrolidin-1-ylmethyl)furan-2-carboxylic acid hydrochloride
• IUPAC传统名: 5-ethyl-4-(pyrrolidin-1-ylmethyl)furan-2-carboxylic acid hydrochloride
• 别名: 5-Ethyl-4-pyrrolidin-1-ylmethyl-furan-2-carboxylic acid hydrochloride

登记号

• MDL号: MFCD11506486
• PubChem SID: 160993952
• PubChem CID: 46736434

理论计算性质

• Acid pKa: 2.71271
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.9706803
• LogD (pH = 7.4): -0.9870006
• Log P: -0.9707566
• 摩尔折射率: 61.4625 cm^3
• 极化性: 23.158733 Å^3
• 极化表面积: 53.68 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