4-(methylsulfanyl)-1,3,5-triazin-2-amine

• ChemBase编号: 36701
• 分子式: C4H6N4S
• 平均质量: 142.18224
• 单一同位素质量: 142.03131721
• SMILES: n1cnc(nc1N)SC
• Canonical SMILES: CSc1nc(N)ncn1
• InChI: InChI=1S/C4H6N4S/c1-9-4-7-2-6-3(5)8-4/h2H,1H3,(H2,5,6,7,8)
• InChIKey: SQROAKSRUALIEJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(methylsulfanyl)-1,3,5-triazin-2-amine
• IUPAC传统名: 4-(methylsulfanyl)-1,3,5-triazin-2-amine
• 别名: 4-(Methylthio)-1,3,5-triazin-2-amine; 4-(Methylthio)-1,3,5-triazin-2-amine; 4-(methylsulfanyl)-1,3,5-triazin-2-amine

登记号

• CAS号: 27282-89-9
• MDL号: MFCD09971319
• PubChem SID: 161000008
• PubChem CID: 13043047

理论计算性质

• Acid pKa: 15.435549
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0109601
• LogD (pH = 7.4): 1.0125747
• Log P: 1.0125953
• 摩尔折射率: 39.8729 cm^3
• 极化性: 13.747765 Å^3
• 极化表面积: 64.69 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 0.067

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false

产品相关信息

• 纯度: 95%
• Empirical Formula (Hill Notation): C4H6N4S

详细说明

Sigma Aldrich - CBR00308

Other Notes
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Legal Information
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