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

• ChemBase编号: 12817
• 分子式: C11H16ClNO4
• 平均质量: 261.70204
• 单一同位素质量: 261.07678568
• SMILES: c1(cc(oc1C)C(=O)O)CN1CCOCC1.Cl
• Canonical SMILES: OC(=O)c1cc(c(o1)C)CN1CCOCC1.Cl
• InChI: InChI=1S/C11H15NO4.ClH/c1-8-9(6-10(16-8)11(13)14)7-12-2-4-15-5-3-12;/h6H,2-5,7H2,1H3,(H,13,14);1H
• InChIKey: FZIMAWVOPGCTNK-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD06801067
• PubChem SID: 160976124
• PubChem CID: 45074812

理论计算性质

• Acid pKa: 2.7082202
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.046333
• LogD (pH = 7.4): -2.697603
• Log P: -2.0174172
• 摩尔折射率: 58.472 cm^3
• 极化性: 22.062052 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