3-methyl-4,5-dihydro-1,2-oxazole-5-carboxylic acid

• ChemBase编号: 30960
• 分子式: C5H7NO3
• 平均质量: 129.11398
• 单一同位素质量: 129.04259309
• SMILES: C1(ON=C(C1)C)C(=O)O
• Canonical SMILES: CC1=NOC(C1)C(=O)O
• InChI: InChI=1S/C5H7NO3/c1-3-2-4(5(7)8)9-6-3/h4H,2H2,1H3,(H,7,8)
• InChIKey: ADUZMHIDLNHECM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-4,5-dihydro-1,2-oxazole-5-carboxylic acid
• IUPAC传统名: 3-methyl-4,5-dihydro-1,2-oxazole-5-carboxylic acid
• 别名: 3-methyl-4,5-dihydro-1,2-oxazole-5-carboxylic acid; 3-Methyl-4,5-dihydro-isoxazole-5-carboxylic acid; 3-methyl-4,5-dihydro-5-isoxazolecarboxylic acid

登记号

• CAS号: 473700-52-6
• MDL号: MFCD11048467
• PubChem SID: 160994267
• PubChem CID: 12007182

理论计算性质

• Acid pKa: 3.734726
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.8497239
• LogD (pH = 7.4): -3.2461967
• Log P: -0.57191575
• 摩尔折射率: 28.469 cm^3
• 极化性: 11.290195 Å^3
• 极化表面积: 58.89 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 0.329

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false

产品相关信息

• 纯度: 95%