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

• ChemBase编号: 16387
• 分子式: C11H11NO3
• 平均质量: 205.20994
• 单一同位素质量: 205.07389322
• SMILES: C1(CC(=NO1)c1ccccc1)(C(=O)O)C
• Canonical SMILES: OC(=O)C1(C)ON=C(C1)c1ccccc1
• InChI: InChI=1S/C11H11NO3/c1-11(10(13)14)7-9(12-15-11)8-5-3-2-4-6-8/h2-6H,7H2,1H3,(H,13,14)
• InChIKey: HHSXXVCKNAZBGR-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• CAS号: 842954-77-2
• MDL号: MFCD00453308
• PubChem SID: 160979694
• PubChem CID: 3089571

理论计算性质

• Acid pKa: 3.2030632
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.062347904
• LogD (pH = 7.4): -1.3655877
• Log P: 1.1090913
• 摩尔折射率: 53.4483 cm^3
• 极化性: 20.749182 Å^3
• 极化表面积: 58.89 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 2.107

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false

产品相关信息

• 纯度: 95%