3-(5-chloro-2,4-dimethoxyphenyl)-4,5-dihydro-1,2-oxazole-5-carboxylic acid

• ChemBase编号: 38035
• 分子式: C12H12ClNO5
• 平均质量: 285.68038
• 单一同位素质量: 285.04040017
• SMILES: C1(=NOC(C1)C(=O)O)c1c(cc(c(c1)Cl)OC)OC
• Canonical SMILES: COc1cc(OC)c(cc1C1=NOC(C1)C(=O)O)Cl
• InChI: InChI=1S/C12H12ClNO5/c1-17-9-5-10(18-2)7(13)3-6(9)8-4-11(12(15)16)19-14-8/h3,5,11H,4H2,1-2H3,(H,15,16)
• InChIKey: IDRVXUULWFWTEI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(5-chloro-2,4-dimethoxyphenyl)-4,5-dihydro-1,2-oxazole-5-carboxylic acid
• IUPAC传统名: 3-(5-chloro-2,4-dimethoxyphenyl)-4,5-dihydro-1,2-oxazole-5-carboxylic acid
• 别名: 3-(5-Chloro-2,4-dimethoxyphenyl)-4,5-dihydroisoxazole-5-carboxylic acid

登记号

• MDL号: MFCD06006310
• PubChem SID: 161001342
• PubChem CID: 2974597

理论计算性质

• Acid pKa: 3.09373
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.7463029
• LogD (pH = 7.4): -1.6529781
• Log P: 1.3127471
• 摩尔折射率: 66.4662 cm^3
• 极化性: 25.982395 Å^3
• 极化表面积: 77.35 Å^2
• 可自由旋转的化学键: 4
• 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