4-[(diethylamino)methyl]-5-methyl-1,2-oxazole-3-carboxylic acid

• ChemBase编号: 33769
• 分子式: C10H16N2O3
• 平均质量: 212.24564
• 单一同位素质量: 212.11609238
• SMILES: c1(c(c(on1)C)CN(CC)CC)C(=O)O
• Canonical SMILES: CCN(Cc1c(C)onc1C(=O)O)CC
• InChI: InChI=1S/C10H16N2O3/c1-4-12(5-2)6-8-7(3)15-11-9(8)10(13)14/h4-6H2,1-3H3,(H,13,14)
• InChIKey: OBEDWEOLGXSVRT-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• CAS号: 893749-99-0
• MDL号: MFCD06804402
• PubChem SID: 160997076
• PubChem CID: 16490808

理论计算性质

• Acid pKa: 3.625109
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.4920888
• LogD (pH = 7.4): -1.5275322
• Log P: -1.4899998
• 摩尔折射率: 57.5738 cm^3
• 极化性: 21.203093 Å^3
• 极化表面积: 66.57 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): -1.112

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false

产品相关信息

• 纯度: 95%