2-(4,6-dimethyl-2-oxo-1,2-dihydropyrimidin-1-yl)acetic acid hydrochloride

• ChemBase编号: 30686
• 分子式: C8H11ClN2O3
• 平均质量: 218.63754
• 单一同位素质量: 218.0458199
• SMILES: c1(=O)n(c(cc(n1)C)C)CC(=O)O.Cl
• Canonical SMILES: Cc1cc(C)nc(=O)n1CC(=O)O.Cl
• InChI: InChI=1S/C8H10N2O3.ClH/c1-5-3-6(2)10(4-7(11)12)8(13)9-5;/h3H,4H2,1-2H3,(H,11,12);1H
• InChIKey: RBQZRNSVTXATNR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4,6-dimethyl-2-oxo-1,2-dihydropyrimidin-1-yl)acetic acid hydrochloride
• IUPAC传统名: (4,6-dimethyl-2-oxopyrimidin-1-yl)acetic acid hydrochloride
• 别名: 2-(4,6-dimethyl-2-oxopyrimidin-1(2H)-yl)acetic acid hydrochloride; (4,6-Dimethyl-2-oxo-2H-pyrimidin-1-yl)-acetic acid hydrochloride

登记号

• MDL号: MFCD00456856
• PubChem SID: 160993993
• PubChem CID: 44667857

理论计算性质

• Acid pKa: 3.7864885
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.2018478
• LogD (pH = 7.4): -3.7551355
• Log P: -0.48659927
• 摩尔折射率: 46.3557 cm^3
• 极化性: 17.045462 Å^3
• 极化表面积: 69.97 Å^2
• 可自由旋转的化学键: 2
• 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

产品相关信息

• 成盐信息: HCl