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

• ChemBase编号: 17718
• 分子式: C11H10FNO3
• 平均质量: 223.2004032
• 单一同位素质量: 223.06447141
• SMILES: C1(=NOC(C1)(C(=O)O)C)c1c(cccc1)F
• Canonical SMILES: OC(=O)C1(C)ON=C(C1)c1ccccc1F
• InChI: InChI=1S/C11H10FNO3/c1-11(10(14)15)6-9(13-16-11)7-4-2-3-5-8(7)12/h2-5H,6H2,1H3,(H,14,15)
• InChIKey: FALZLFVZKITYQX-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• CAS号: 878427-02-2
• MDL号: MFCD07186535
• PubChem SID: 160981025
• PubChem CID: 3164161

理论计算性质

• Acid pKa: 3.347287
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.07876087
• LogD (pH = 7.4): -1.3078799
• Log P: 1.8238331
• 摩尔折射率: 53.6647 cm^3
• 极化性: 20.506826 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): 2.39

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false

产品相关信息

• 纯度: 95%