5-[(dimethylamino)methyl]-2-methylfuran-3-carboxylic acid hydrochloride

• ChemBase编号: 268728
• 分子式: C9H14ClNO3
• 平均质量: 219.66536
• 单一同位素质量: 219.06622099
• SMILES: c1(c(oc(c1)CN(C)C)C)C(=O)O.Cl
• Canonical SMILES: CN(Cc1oc(c(c1)C(=O)O)C)C.Cl
• InChI: InChI=1S/C9H13NO3.ClH/c1-6-8(9(11)12)4-7(13-6)5-10(2)3;/h4H,5H2,1-3H3,(H,11,12);1H
• InChIKey: SWOFKSLJZDLBHZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(dimethylamino)methyl]-2-methylfuran-3-carboxylic acid hydrochloride
• IUPAC传统名: 5-[(dimethylamino)methyl]-2-methylfuran-3-carboxylic acid hydrochloride
• 别名: 5-[(dimethylamino)methyl]-2-methylfuran-3-carboxylic acid hydrochloride

登记号

• MDL号: MFCD16817428
• PubChem SID: 164324638
• PubChem CID: 50988477

理论计算性质

• Acid pKa: 3.8035915
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.8859472
• LogD (pH = 7.4): -1.93556
• Log P: -1.8827243
• 摩尔折射率: 49.3975 cm^3
• 极化性: 18.378855 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

理化性质

• 熔点: 239 - 241°C
• 疏水性(logP): -1.176

产品相关信息

• 纯度: 95%