3-methyl-5-(morpholin-4-ylmethyl)furan-2-carboxylic acid hydrochloride

• ChemBase编号: 14272
• 分子式: C11H16ClNO4
• 平均质量: 261.70204
• 单一同位素质量: 261.07678568
• SMILES: c1c(c(oc1CN1CCOCC1)C(=O)O)C.Cl
• Canonical SMILES: OC(=O)c1oc(cc1C)CN1CCOCC1.Cl
• InChI: InChI=1S/C11H15NO4.ClH/c1-8-6-9(16-10(8)11(13)14)7-12-2-4-15-5-3-12;/h6H,2-5,7H2,1H3,(H,13,14);1H
• InChIKey: BQEFURKTNUMUPV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-5-(morpholin-4-ylmethyl)furan-2-carboxylic acid hydrochloride
• IUPAC传统名: 3-methyl-5-(morpholin-4-ylmethyl)furan-2-carboxylic acid hydrochloride
• 别名: 3-Methyl-5-morpholin-4-ylmethyl-furan-2-carboxylic acid hydrochloride

登记号

• MDL号: MFCD01797267
• PubChem SID: 160977579
• PubChem CID: 2876446

理论计算性质

• Acid pKa: 2.5221403
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.8420684
• LogD (pH = 7.4): -2.5162635
• Log P: -1.7951219
• 摩尔折射率: 58.241 cm^3
• 极化性: 22.060974 Å^3
• 极化表面积: 62.91 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