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

• ChemBase编号: 33774
• 分子式: C10H14N2O4
• 平均质量: 226.22916
• 单一同位素质量: 226.09535694
• SMILES: c1(c(c(on1)C)CN1CCOCC1)C(=O)O
• Canonical SMILES: Cc1onc(c1CN1CCOCC1)C(=O)O
• InChI: InChI=1S/C10H14N2O4/c1-7-8(9(10(13)14)11-16-7)6-12-2-4-15-5-3-12/h2-6H2,1H3,(H,13,14)
• InChIKey: WWEQFPZKRLFAKK-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD06804405
• PubChem SID: 160997081
• PubChem CID: 16489630

理论计算性质

• Acid pKa: 3.5147555
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.932374
• LogD (pH = 7.4): -2.8720431
• Log P: -1.8877147
• 摩尔折射率: 57.1511 cm^3
• 极化性: 21.242443 Å^3
• 极化表面积: 75.8 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): -2.257

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false

产品相关信息

• 纯度: 95%