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

• ChemBase编号: 33770
• 分子式: C10H14N2O3
• 平均质量: 210.22976
• 单一同位素质量: 210.10044232
• SMILES: c1(c(c(on1)C)CN1CCCC1)C(=O)O
• Canonical SMILES: Cc1onc(c1CN1CCCC1)C(=O)O
• InChI: InChI=1S/C10H14N2O3/c1-7-8(6-12-4-2-3-5-12)9(10(13)14)11-15-7/h2-6H2,1H3,(H,13,14)
• InChIKey: ITGPIAXTRPSCJG-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• CAS号: 893750-02-2
• MDL号: MFCD06804403
• PubChem SID: 160997077
• PubChem CID: 16481067

理论计算性质

• Acid pKa: 3.5099032
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.8007619
• LogD (pH = 7.4): -1.8275176
• Log P: -1.7991298
• 摩尔折射率: 55.6176 cm^3
• 极化性: 20.493114 Å^3
• 极化表面积: 66.57 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): -1.536

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false

产品相关信息

• 纯度: 95%