4-chloro-6-ethyl-2-methylpyrimidine

• ChemBase编号: 144011
• 分子式: C7H9ClN2
• 平均质量: 156.61276
• 单一同位素质量: 156.04542598
• SMILES: CCc1cc(nc(n1)C)Cl
• Canonical SMILES: CCc1cc(Cl)nc(n1)C
• InChI: InChI=1S/C7H9ClN2/c1-3-6-4-7(8)10-5(2)9-6/h4H,3H2,1-2H3
• InChIKey: JQRFVVPNKXQKBM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-chloro-6-ethyl-2-methylpyrimidine
• IUPAC传统名: 4-chloro-6-ethyl-2-methylpyrimidine
• 别名: 4-Chloro-6-ethyl-2-methylpyrimidine; 4-chloro-6-ethyl-2-methylpyrimidine

登记号

• CAS号: 89966-72-3
• MDL号: MFCD07782027
• PubChem SID: 162238228
• PubChem CID: 13153403

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.2606034
• LogD (pH = 7.4): 2.2619908
• Log P: 2.2620084
• 摩尔折射率: 42.4312 cm^3
• 极化性: 15.855525 Å^3
• 极化表面积: 25.78 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): 1.966

产品相关信息

• 纯度: 95%; 98%
• Empirical Formula (Hill Notation): C7H9ClN2

详细说明

Sigma Aldrich - CBR00125

Other Notes
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