5H,6H,7H-cyclopenta[d]pyrimidin-2-amine

• ChemBase编号: 61010
• 分子式: C7H9N3
• 平均质量: 135.16646
• 单一同位素质量: 135.0796473
• SMILES: n1c(ncc2c1CCC2)N
• Canonical SMILES: Nc1ncc2c(n1)CCC2
• InChI: InChI=1S/C7H9N3/c8-7-9-4-5-2-1-3-6(5)10-7/h4H,1-3H2,(H2,8,9,10)
• InChIKey: WTCJRQDRMMTPHC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5H,6H,7H-cyclopenta[d]pyrimidin-2-amine
• IUPAC传统名: 5H,6H,7H-cyclopenta[d]pyrimidin-2-amine
• 别名: 6,7-Dihydro-5H-cyclopenta[d]pyrimidin-2-amine; 6,7-Dihydro-5H-cyclopenta[d]pyrimidin-2-amine

登记号

• CAS号: 108990-72-3
• MDL号: MFCD09864349
• PubChem SID: 162026751
• PubChem CID: 231639

理论计算性质

• Acid pKa: 17.482431
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.7642861
• LogD (pH = 7.4): 0.78097975
• Log P: 0.781197
• 摩尔折射率: 39.8261 cm^3
• 极化性: 14.320567 Å^3
• 极化表面积: 51.8 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): C7H9N3

详细说明

Sigma Aldrich - CBR00289

Other Notes
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