pyrimidine-2-carboximidamide hydrochloride

• ChemBase编号: 68561
• 分子式: C5H7ClN4
• 平均质量: 158.58888
• 单一同位素质量: 158.03592392
• SMILES: c1(ncccn1)C(=N)N.Cl
• Canonical SMILES: NC(=N)c1ncccn1.Cl
• InChI: InChI=1S/C5H6N4.ClH/c6-4(7)5-8-2-1-3-9-5;/h1-3H,(H3,6,7);1H
• InChIKey: LZIYBABLVXXFGZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: pyrimidine-2-carboximidamide hydrochloride
• IUPAC传统名: pyrimidine-2-carboximidamide hydrochloride
• 别名: 2-Amidinopyrimidine Hydrochloride; 2-Pyrimidinecarboximidamide Monohydrochloride; 2-Pyrimidinecarboximidamide Hydrochloride; 2-Amidinopyrimidine hydrochloride; pyrimidine-2-carboximidamide hydrochloride

登记号

• CAS号: 138588-40-6
• MDL号: MFCD02677965
• PubChem SID: 162034292
• PubChem CID: 21983731

理论计算性质

• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.9545622
• LogD (pH = 7.4): -0.27212358
• Log P: -0.2501793
• 摩尔折射率: 44.0557 cm^3
• 极化性: 12.255288 Å^3
• 极化表面积: 75.65 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

• 溶解度: DMSO; Methanol
• 外观: Off-White Solid
• 熔点: 180-183°C (Sublimation); 184 - 186 °C
• 疏水性(logP): -1.127

安全信息

• 保存条件: Refrigerator
• 保存注意事项: IRRITANT
• TSCA收录: false

产品相关信息

• 纯度: >95%; 95%; 95+%; 97%

详细说明

Toronto Research Chemicals - P997270

Contains up to 5 % Sodium Acetate by weight.