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

• ChemBase编号: 31792
• 分子式: C8H13BrN2O3
• 平均质量: 265.10442
• 单一同位素质量: 264.01095429
• SMILES: c1(c(c(on1)C)CN(C)C)C(=O)O.Br
• Canonical SMILES: CN(Cc1c(C)onc1C(=O)O)C.Br
• InChI: InChI=1S/C8H12N2O3.BrH/c1-5-6(4-10(2)3)7(8(11)12)9-13-5;/h4H2,1-3H3,(H,11,12);1H
• InChIKey: CBOUIUPSQWXQQF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(dimethylamino)methyl]-5-methyl-1,2-oxazole-3-carboxylic acid hydrobromide
• IUPAC传统名: 4-[(dimethylamino)methyl]-5-methyl-1,2-oxazole-3-carboxylic acid hydrobromide
• 别名: 4-Dimethylaminomethyl-5-methyl-isoxazole-3-carboxylic acid hydrobromide

登记号

• MDL号: MFCD11506608
• PubChem SID: 160995099
• PubChem CID: 46736537

理论计算性质

• Acid pKa: 3.6327424
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.1880758
• LogD (pH = 7.4): -2.3021407
• Log P: -2.1886895
• 摩尔折射率: 48.0766 cm^3
• 极化性: 17.554123 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

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false