5-methyl-4-[(2-methyl-1H-imidazol-1-yl)methyl]-1,2-oxazole-3-carboxylic acid hydrochloride

• ChemBase编号: 31793
• 分子式: C10H12ClN3O3
• 平均质量: 257.67358
• 单一同位素质量: 257.05671894
• SMILES: c1(c(noc1C)C(=O)O)Cn1c(ncc1)C.Cl
• Canonical SMILES: Cc1onc(c1Cn1ccnc1C)C(=O)O.Cl
• InChI: InChI=1S/C10H11N3O3.ClH/c1-6-8(9(10(14)15)12-16-6)5-13-4-3-11-7(13)2;/h3-4H,5H2,1-2H3,(H,14,15);1H
• InChIKey: PHTXLCKAFONDSJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-4-[(2-methyl-1H-imidazol-1-yl)methyl]-1,2-oxazole-3-carboxylic acid hydrochloride
• IUPAC传统名: 5-methyl-4-[(2-methylimidazol-1-yl)methyl]-1,2-oxazole-3-carboxylic acid hydrochloride
• 别名: 5-Methyl-4-(2-methyl-imidazol-1-ylmethyl)-isoxazole-3-carboxylic acid hydrochloride

登记号

• MDL号: MFCD11506609
• PubChem SID: 160995100
• PubChem CID: 46736538

理论计算性质

• Acid pKa: 3.6777067
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.7702772
• LogD (pH = 7.4): -1.112287
• Log P: -0.756802
• 摩尔折射率: 56.4387 cm^3
• 极化性: 20.480436 Å^3
• 极化表面积: 81.15 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false