5-(3-methyl-1,2-oxazol-5-yl)-1,3-oxazole-4-carboxylic acid hydrochloride

• ChemBase编号: 272068
• 分子式: C8H7ClN2O4
• 平均质量: 230.60518
• 单一同位素质量: 230.00943439
• SMILES: c1(c(c2onc(c2)C)ocn1)C(=O)O.Cl
• Canonical SMILES: Cc1noc(c1)c1ocnc1C(=O)O.Cl
• InChI: InChI=1S/C8H6N2O4.ClH/c1-4-2-5(14-10-4)7-6(8(11)12)9-3-13-7;/h2-3H,1H3,(H,11,12);1H
• InChIKey: UKFACOSFJLECPH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(3-methyl-1,2-oxazol-5-yl)-1,3-oxazole-4-carboxylic acid hydrochloride
• IUPAC传统名: 5-(3-methyl-1,2-oxazol-5-yl)-1,3-oxazole-4-carboxylic acid hydrochloride
• 别名: 5-(3-methyl-1,2-oxazol-5-yl)-1,3-oxazole-4-carboxylic acid hydrochloride

登记号

• MDL号: MFCD18380612
• PubChem SID: 164327978
• PubChem CID: 50988189

理论计算性质

• Acid pKa: 3.8504617
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.7118224
• LogD (pH = 7.4): -3.296796
• Log P: -0.058286387
• 摩尔折射率: 44.5763 cm^3
• 极化性: 17.499163 Å^3
• 极化表面积: 89.36 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 0.094

产品相关信息

• 纯度: 95%