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

• ChemBase编号: 28554
• 分子式: C12H10FNO4
• 平均质量: 251.2105032
• 单一同位素质量: 251.05938603
• SMILES: c1(c(c(on1)C)COc1cc(F)ccc1)C(=O)O
• Canonical SMILES: Fc1cccc(c1)OCc1c(C)onc1C(=O)O
• InChI: InChI=1S/C12H10FNO4/c1-7-10(11(12(15)16)14-18-7)6-17-9-4-2-3-8(13)5-9/h2-5H,6H2,1H3,(H,15,16)
• InChIKey: NMHQPJCBOQTBGN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3-fluorophenoxymethyl)-5-methyl-1,2-oxazole-3-carboxylic acid
• IUPAC传统名: 4-(3-fluorophenoxymethyl)-5-methyl-1,2-oxazole-3-carboxylic acid
• 别名: 4-(3-fluorophenoxymethyl)-5-methyl-1,2-oxazole-3-carboxylic acid; 4-[(3-Fluorophenoxy)methyl]-5-methylisoxazole-3-carboxylic acid

登记号

• MDL号: MFCD06805574
• PubChem SID: 160991861
• PubChem CID: 19616920

理论计算性质

• Acid pKa: 3.8695574
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.6552385
• LogD (pH = 7.4): -0.9387636
• Log P: 2.2902896
• 摩尔折射率: 60.8261 cm^3
• 极化性: 22.372877 Å^3
• 极化表面积: 72.56 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 2.236

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false

产品相关信息

• 纯度: 95%