5-[(dimethyl-1,2-oxazol-4-yl)methyl]furan-2-carboxylic acid

• ChemBase编号: 17345
• 分子式: C11H11NO4
• 平均质量: 221.20934
• 单一同位素质量: 221.06880784
• SMILES: c1(Cc2oc(cc2)C(=O)O)c(noc1C)C
• Canonical SMILES: OC(=O)c1ccc(o1)Cc1c(C)noc1C
• InChI: InChI=1S/C11H11NO4/c1-6-9(7(2)16-12-6)5-8-3-4-10(15-8)11(13)14/h3-4H,5H2,1-2H3,(H,13,14)
• InChIKey: MENMEWDWZRFWGN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(dimethyl-1,2-oxazol-4-yl)methyl]furan-2-carboxylic acid
• IUPAC传统名: 5-[(dimethyl-1,2-oxazol-4-yl)methyl]furan-2-carboxylic acid
• 别名: 5-(3,5-Dimethyl-isoxazol-4-ylmethyl)-furan-2-carboxylic acid; 5-((3,5-dimethylisoxazol-4-yl)methyl)furan-2-carboxylic acid; 5-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]furan-2-carboxylic acid

登记号

• MDL号: MFCD06589850
• PubChem SID: 160980652
• PubChem CID: 3161034

理论计算性质

• Acid pKa: 3.161586
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.0834386
• LogD (pH = 7.4): -2.2116826
• Log P: 1.0544558
• 摩尔折射率: 56.657 cm^3
• 极化性: 20.520544 Å^3
• 极化表面积: 76.47 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

• 疏水性(logP): 1.315

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false

产品相关信息

• 纯度: 95%