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

• ChemBase编号: 28536
• 分子式: C13H13NO4
• 平均质量: 247.24662
• 单一同位素质量: 247.0844579
• SMILES: c1(c(c(on1)C)COc1ccc(cc1)C)C(=O)O
• Canonical SMILES: Cc1ccc(cc1)OCc1c(C)onc1C(=O)O
• InChI: InChI=1S/C13H13NO4/c1-8-3-5-10(6-4-8)17-7-11-9(2)18-14-12(11)13(15)16/h3-6H,7H2,1-2H3,(H,15,16)
• InChIKey: IGILQUDBJIFVKB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-4-(4-methylphenoxymethyl)-1,2-oxazole-3-carboxylic acid
• IUPAC传统名: 5-methyl-4-(4-methylphenoxymethyl)-1,2-oxazole-3-carboxylic acid
• 别名: 5-methyl-4-(4-methylphenoxymethyl)-1,2-oxazole-3-carboxylic acid; 5-Methyl-4-[(4-methylphenoxy)methyl]isoxazole-3-carboxylic acid

登记号

• MDL号: MFCD06805571
• PubChem SID: 160991843
• PubChem CID: 8027327

理论计算性质

• Acid pKa: 3.8695574
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.025958
• LogD (pH = 7.4): -0.5680442
• Log P: 2.661009
• 摩尔折射率: 65.6509 cm^3
• 极化性: 24.344206 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): 2.452

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false

产品相关信息

• 纯度: 95%