2-(2-amino-4-methyl-6-oxo-1,6-dihydropyrimidin-5-yl)acetic acid

• ChemBase编号: 15155
• 分子式: C7H9N3O3
• 平均质量: 183.16466
• 单一同位素质量: 183.06439116
• SMILES: c1(c(nc([nH]c1=O)N)C)CC(=O)O
• Canonical SMILES: OC(=O)Cc1c(C)nc([nH]c1=O)N
• InChI: InChI=1S/C7H9N3O3/c1-3-4(2-5(11)12)6(13)10-7(8)9-3/h2H2,1H3,(H,11,12)(H3,8,9,10,13)
• InChIKey: RJXQOURJIQZYIP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-amino-4-methyl-6-oxo-1,6-dihydropyrimidin-5-yl)acetic acid
• IUPAC传统名: (2-amino-4-methyl-6-oxo-1H-pyrimidin-5-yl)acetic acid
• 别名: (2-Amino-4-methyl-6-oxo-1,6-dihydro-pyrimidin-5-yl)-acetic acid; 2-(2-amino-4-methyl-6-oxo-1,6-dihydropyrimidin-5-yl)acetic acid; (2-amino-4-methyl-6-oxo-1,6-dihydropyrimidin-5-yl)acetic acid

登记号

• CAS号: 166267-96-5
• MDL号: MFCD03267647
• PubChem SID: 160978462
• PubChem CID: 906214

理论计算性质

• Acid pKa: 3.584517
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -2.7807853
• LogD (pH = 7.4): -4.309705
• Log P: -2.0877924
• 摩尔折射率: 44.5911 cm^3
• 极化性: 16.39776 Å^3
• 极化表面积: 104.78 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

• 熔点: 313 - 315°C
• 分配系数: -1.024
• 疏水性(logP): -1.72

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false

产品相关信息

• 纯度: 95%
• 分类: Derivatives & analogs of Natural Compounds