2-(dimethylamino)pyrimidine-5-carbaldehyde

• ChemBase编号: 13297
• 分子式: C7H9N3O
• 平均质量: 151.16586
• 单一同位素质量: 151.07456192
• SMILES: c1(cnc(nc1)N(C)C)C=O
• Canonical SMILES: O=Cc1cnc(nc1)N(C)C
• InChI: InChI=1S/C7H9N3O/c1-10(2)7-8-3-6(5-11)4-9-7/h3-5H,1-2H3
• InChIKey: XBYXYDVSCMMJDT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)pyrimidine-5-carbaldehyde
• IUPAC传统名: 2-(dimethylamino)pyrimidine-5-carbaldehyde
• 别名: 2-(dimethylamino)pyrimidine-5-carbaldehyde; 2-(Dimethylamino)pyrimidine-5-carbaldehyde; 2-Dimethylamino-pyrimidine-5-carbaldehyde

登记号

• CAS号: 55551-49-0
• MDL号: MFCD03446733
• PubChem SID: 160976604
• PubChem CID: 795544

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.5489378
• LogD (pH = 7.4): 0.54906607
• Log P: 0.5490677
• 摩尔折射率: 43.6809 cm^3
• 极化性: 15.280691 Å^3
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 0.549

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false

产品相关信息

• 纯度: 95%; 98%
• Empirical Formula (Hill Notation): C7H9N3O

详细说明

Sigma Aldrich - CBR00347

Other Notes
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