5-tert-butyl-4-[(diethylamino)methyl]-2-methylfuran-3-carboxylic acid hydrochloride

• ChemBase编号: 11678
• 分子式: C15H26ClNO3
• 平均质量: 303.82484
• 单一同位素质量: 303.16012138
• SMILES: c1(c(c(oc1C(C)(C)C)C)C(=O)O)CN(CC)CC.Cl
• Canonical SMILES: CCN(Cc1c(C(=O)O)c(oc1C(C)(C)C)C)CC.Cl
• InChI: InChI=1S/C15H25NO3.ClH/c1-7-16(8-2)9-11-12(14(17)18)10(3)19-13(11)15(4,5)6;/h7-9H2,1-6H3,(H,17,18);1H
• InChIKey: MHWDEEJLEWFJLT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-tert-butyl-4-[(diethylamino)methyl]-2-methylfuran-3-carboxylic acid hydrochloride
• IUPAC传统名: 5-tert-butyl-4-[(diethylamino)methyl]-2-methylfuran-3-carboxylic acid hydrochloride
• 别名: 5-tert-Butyl-4-diethylaminomethyl-2-methyl-furan-3-carboxylic acid hydrochloride

登记号

• CAS号: 435341-89-2
• MDL号: MFCD03198102
• PubChem SID: 160974985
• PubChem CID: 44782302

理论计算性质

• Acid pKa: 3.728206
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.35751155
• LogD (pH = 7.4): 0.35177374
• Log P: 0.36130714
• 摩尔折射率: 77.5606 cm^3
• 极化性: 29.311073 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