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

• ChemBase编号: 92492
• 分子式: C11H9NO3
• 平均质量: 203.19406
• 单一同位素质量: 203.05824315
• SMILES: n1c(c2ccccc2)oc(c1C(=O)O)C
• Canonical SMILES: OC(=O)c1nc(oc1C)c1ccccc1
• InChI: InChI=1S/C11H9NO3/c1-7-9(11(13)14)12-10(15-7)8-5-3-2-4-6-8/h2-6H,1H3,(H,13,14)
• InChIKey: YABCPNYCFFUVNM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-2-phenyl-1,3-oxazole-4-carboxylic acid
• IUPAC传统名: 5-methyl-2-phenyl-1,3-oxazole-4-carboxylic acid
• 别名: 5-methyl-2-phenyl-1,3-oxazole-4-carboxylic acid; 5-Methyl-2-phenyloxazole-4-carboxylic acid; 4-Carboxy-5-methyl-2-phenyl-1,3-oxazole; (4-Carboxy-5-methyl-1,3-oxazol-2-yl)benzene; 5-Methyl-2-phenyl-1,3-oxazole-4-carboxylic acid 97%

登记号

• CAS号: 18735-74-5
• MDL号: MFCD00275475
• PubChem SID: 162079190
• PubChem CID: 318533

理论计算性质

• 极化表面积: 63.33 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• Acid pKa: 3.7565947
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.43876407
• LogD (pH = 7.4): -1.0988824
• Log P: 2.182902
• 摩尔折射率: 63.9029 cm^3
• 极化性: 20.699541 Å^3

分子性质

理化性质

• 熔点: 182-183.5°C; 258 - 260°C
• 疏水性(logP): 2.462

安全信息

• 保存注意事项: Harmful/Irritant/Keep Cold

产品相关信息

• 纯度: 95%; 95+%; 97%; 98%