3-(2-aminopyrimidin-5-yl)prop-2-enoic acid

• ChemBase编号: 144098
• 分子式: C7H7N3O2
• 平均质量: 165.14938
• 单一同位素质量: 165.05382648
• SMILES: c1c(cnc(n1)N)/C=C/C(=O)O
• Canonical SMILES: OC(=O)/C=C/c1cnc(nc1)N
• InChI: InChI=1S/C7H7N3O2/c8-7-9-3-5(4-10-7)1-2-6(11)12/h1-4H,(H,11,12)(H2,8,9,10)
• InChIKey: ZSTSKJFUYGWSPO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-aminopyrimidin-5-yl)prop-2-enoic acid; (2E)-3-(2-aminopyrimidin-5-yl)prop-2-enoic acid
• IUPAC传统名: 3-(2-aminopyrimidin-5-yl)prop-2-enoic acid; (2E)-3-(2-aminopyrimidin-5-yl)prop-2-enoic acid
• 别名: (2E)-3-(2-Aminopyrimidin-5-yl)acrylic acid; (2E)-3-(2-aminopyrimidin-5-yl)acrylic acid

登记号

• CAS号: 335030-80-3
• MDL号: MFCD08059846
• PubChem SID: 162238315
• PubChem CID: 11008273

理论计算性质

• Acid pKa: 2.8472455
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.9924957
• LogD (pH = 7.4): -3.3291893
• Log P: -0.6561202
• 摩尔折射率: 44.3706 cm^3
• 极化性: 15.612042 Å^3
• 极化表面积: 89.1 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

产品相关信息

• Empirical Formula (Hill Notation): C7H7N3O2

详细说明

Sigma Aldrich - CBR00472

Other Notes
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