methyl 3-amino-6-bromopyrazine-2-carboxylate

• ChemBase编号: 65791
• 分子式: C6H6BrN3O2
• 平均质量: 232.03474
• 单一同位素质量: 230.96433845
• SMILES: c1(cnc(c(n1)C(=O)OC)N)Br
• Canonical SMILES: COC(=O)c1nc(Br)cnc1N
• InChI: InChI=1S/C6H6BrN3O2/c1-12-6(11)4-5(8)9-2-3(7)10-4/h2H,1H3,(H2,8,9)
• InChIKey: CNXSIRHOIFRMOB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-amino-6-bromopyrazine-2-carboxylate
• IUPAC传统名: methyl 3-amino-6-bromopyrazine-2-carboxylate
• 别名: Methyl 3-amino-6-bromopyrazine-2-carboxylate; Methyl 3-amino-6-bromopyrazine-2-carboxylate; 3-Amino-6-bromo-2-pyrazinecarboxylic acid Methyl Ester; Methyl 3-Amino-6-bromopyrazine-2-carboxylate; NSC 18700; 2-Amino-5-bromopyrazine-3-carboxylic Acid Methyl Ester; 2-Amino-5-bromo-3-(methoxycarbonyl)pyrazine; methyl3-amino-6-bromopyrazine-2-carboxylate

登记号

• CAS号: 6966-01-4; 6966/1/4
• MDL号: MFCD00834964
• PubChem SID: 162031530
• PubChem CID: 227251

理论计算性质

• Acid pKa: 16.364355
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1170338
• LogD (pH = 7.4): 1.1170344
• Log P: 1.1170344
• 摩尔折射率: 46.8764 cm^3
• 极化性: 17.297579 Å^3
• 极化表面积: 78.1 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

• 溶解度: Chloroform; Ethyl Acetate; Methanol
• 外观: Orange Solid
• 熔点: 164-166°C; 164-166°C; 172-177 °C; 172-177°C
• 沸点: 322°C
• 密度: 1.755

安全信息

• 保存条件: Refrigerator, Under Inert Atmosphere
• 保存注意事项: IRRITANT; Irritant/Light Sensitive
• 欧盟危险性物质标志: 刺激性(Irritant) (Xi)
• 德国WGK号: 3
• 危险公开号: 43
• 安全公开号: 37
• TSCA收录: false
• GHS危险品标识: GHS07
• GHS警示词: Warning
• GHS危险声明: H317
• GHS警示性声明: P280

产品相关信息

• 纯度: 95%; 95+%; 97%; 98%
• Empirical Formula (Hill Notation): C6H6BrN3O2

详细说明

Sigma Aldrich - 737313

包装
250 mg in glass bottle

Toronto Research Chemicals - A601863

Pyrazine derivatives as Axl and C-Met receptor enzyme inhibitors.

参考文献

• Bamford, M., et al.: Bioorg. Med. Chem. Lett., 15, 3402 (2005)