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

• ChemBase编号: 16396
• 分子式: C11H17NO3
• 平均质量: 211.25758
• 单一同位素质量: 211.12084341
• SMILES: c1(cc(oc1C)CN(CC)CC)C(=O)O
• Canonical SMILES: CCN(Cc1oc(c(c1)C(=O)O)C)CC
• InChI: InChI=1S/C11H17NO3/c1-4-12(5-2)7-9-6-10(11(13)14)8(3)15-9/h6H,4-5,7H2,1-3H3,(H,13,14)
• InChIKey: BTWYDFQXKGAWDB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(diethylamino)methyl]-2-methylfuran-3-carboxylic acid
• IUPAC传统名: 5-[(diethylamino)methyl]-2-methylfuran-3-carboxylic acid
• 别名: 5-[(diethylamino)methyl]-2-methyl-3-furoic acid; 5-Diethylaminomethyl-2-methyl-furan-3-carboxylicacid

登记号

• CAS号: 296274-15-2
• MDL号: MFCD00692928
• PubChem SID: 160979703
• PubChem CID: 1857693

理论计算性质

• Acid pKa: 3.7983081
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.1865942
• LogD (pH = 7.4): -1.1964129
• Log P: -1.1822299
• 摩尔折射率: 58.8947 cm^3
• 极化性: 22.04198 Å^3
• 极化表面积: 53.68 Å^2
• 可自由旋转的化学键: 5
• 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