5H,6H-furo[2,3-d]pyrimidin-2-amine

• ChemBase编号: 56276
• 分子式: C6H7N3O
• 平均质量: 137.13928
• 单一同位素质量: 137.05891186
• SMILES: c1nc(nc2c1CCO2)N
• Canonical SMILES: Nc1ncc2c(n1)OCC2
• InChI: InChI=1S/C6H7N3O/c7-6-8-3-4-1-2-10-5(4)9-6/h3H,1-2H2,(H2,7,8,9)
• InChIKey: GKTQSMMWWKODFZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5H,6H-furo[2,3-d]pyrimidin-2-amine
• IUPAC传统名: 5H,6H-furo[2,3-d]pyrimidin-2-amine
• 别名: 5,6-Dihydrofuro[2,3-d]pyrimidin-2-amine; 5,6-Dihydrofuro[2,3-d]pyrimidin-2-amine

登记号

• CAS号: 88513-35-3
• MDL号: MFCD12197763
• PubChem SID: 162061039
• PubChem CID: 19690783

理论计算性质

• Acid pKa: 16.765789
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.32143474
• LogD (pH = 7.4): 0.3755317
• Log P: 0.3762703
• 摩尔折射率: 37.455 cm^3
• 极化性: 13.2762785 Å^3
• 极化表面积: 61.03 Å^2
• 可自由旋转的化学键: 0
• 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

• Empirical Formula (Hill Notation): C6H7N3O

详细说明

Sigma Aldrich - CBR00170

Other Notes
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