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

• ChemBase编号: 30314
• 分子式: C11H16ClNO3
• 平均质量: 245.70264
• 单一同位素质量: 245.08187106
• SMILES: c1(cc(oc1C)C(=O)O)CN1CCCC1.Cl
• Canonical SMILES: OC(=O)c1cc(c(o1)C)CN1CCCC1.Cl
• InChI: InChI=1S/C11H15NO3.ClH/c1-8-9(6-10(15-8)11(13)14)7-12-4-2-3-5-12;/h6H,2-5,7H2,1H3,(H,13,14);1H
• InChIKey: LDVHGZZVUUGTLB-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD11506434
• PubChem SID: 160993621
• PubChem CID: 46736388

理论计算性质

• Acid pKa: 2.6998448
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.4931563
• LogD (pH = 7.4): -1.5104947
• Log P: -1.4932735
• 摩尔折射率: 56.9385 cm^3
• 极化性: 21.326817 Å^3
• 极化表面积: 53.68 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