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

• ChemBase编号: 11673
• 分子式: C14H24ClNO3
• 平均质量: 289.79826
• 单一同位素质量: 289.14447131
• SMILES: c1c(c(oc1C(C)(C)C)CN(CC)CC)C(=O)O.Cl
• Canonical SMILES: CCN(Cc1oc(cc1C(=O)O)C(C)(C)C)CC.Cl
• InChI: InChI=1S/C14H23NO3.ClH/c1-6-15(7-2)9-11-10(13(16)17)8-12(18-11)14(3,4)5;/h8H,6-7,9H2,1-5H3,(H,16,17);1H
• InChIKey: DTQLDIIBWDVADJ-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD03175182
• PubChem SID: 160974980
• PubChem CID: 45074786

理论计算性质

• Acid pKa: 3.8091826
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.0796632
• LogD (pH = 7.4): 0.073016986
• Log P: 0.084237024
• 摩尔折射率: 72.2884 cm^3
• 极化性: 27.547617 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