methyl 2-methyl-5-[(methylamino)methyl]furan-3-carboxylate hydrochloride

• ChemBase编号: 252027
• 分子式: C9H14ClNO3
• 平均质量: 219.66536
• 单一同位素质量: 219.06622099
• SMILES: c1(c(oc(c1)CNC)C)C(=O)OC.Cl
• Canonical SMILES: CNCc1oc(c(c1)C(=O)OC)C.Cl
• InChI: InChI=1S/C9H13NO3.ClH/c1-6-8(9(11)12-3)4-7(13-6)5-10-2;/h4,10H,5H2,1-3H3;1H
• InChIKey: JNNKAMJUTSEYQU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-methyl-5-[(methylamino)methyl]furan-3-carboxylate hydrochloride
• IUPAC传统名: methyl 2-methyl-5-[(methylamino)methyl]furan-3-carboxylate hydrochloride
• 别名: methyl 2-methyl-5-[(methylamino)methyl]-3-furoate hydrochloride

登记号

• MDL号: MFCD07847636
• PubChem SID: 164307937
• PubChem CID: 16285960

理论计算性质

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -1.7864282
• LogD (pH = 7.4): -0.05645814
• Log P: 0.79487956
• 摩尔折射率: 48.8719 cm^3
• 极化性: 18.622066 Å^3
• 极化表面积: 51.47 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 174 - 176°C
• 疏水性(logP): 1.154

产品相关信息

• 纯度: 95%
• 成盐信息: HCl