5-bromo-3-methoxypyrazin-2-amine

• ChemBase编号: 66592
• 分子式: C5H6BrN3O
• 平均质量: 204.02464
• 单一同位素质量: 202.96942383
• SMILES: Nc1c(nc(cn1)Br)OC
• Canonical SMILES: COc1nc(Br)cnc1N
• InChI: InChI=1S/C5H6BrN3O/c1-10-5-4(7)8-2-3(6)9-5/h2H,1H3,(H2,7,8)
• InChIKey: QDFJJHGAODFQMN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-bromo-3-methoxypyrazin-2-amine
• IUPAC传统名: 5-bromo-3-methoxypyrazin-2-amine
• 别名: 3-溴-5-甲氧基-2-吡嗪酰胺; 2-氨基-5-溴-3-甲氧基吡嗪; 5-Bromo-3-methoxypyrazin-2-amine; 5-Bromo-3-methoxypyrazinamine; 2-Amino-5-bromo-3-methoxypyrazine; 3-Methoxy-5-bromopyrazin-2-amine; 5-Bromo-3-methoxy-2-pyrazinamine; 3-Bromo-5-methoxy-2-pyrazinamine; 2-Amino-5-bromo-3-methoxypyrazine; 5-Bromo-3-methoxypyrazin-2-amine; 2-Amino-5-bromo-3-methoxypyrazine; 5-Bromo-3-methoxypyrazin-2-ylamine

登记号

• CAS号: 5900-13-0
• MDL号: MFCD08275726
• PubChem SID: 162032329
• PubChem CID: 11344724

理论计算性质

• Acid pKa: 17.472721
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.7144818
• LogD (pH = 7.4): 0.7144933
• Log P: 0.71449345
• 摩尔折射率: 41.9998 cm^3
• 极化性: 15.308935 Å^3
• 极化表面积: 61.03 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

• 熔点: 135-140 °C; 135-140°C

安全信息

• 保存注意事项: Harmful/Irritant/Corrosive/Light Sensitive/Keep Cold; IRRITANT
• 欧盟危险性物质标志: 有害性(Harmful) (Xn)
• 德国WGK号: 3
• 危险公开号: 22-37/38-41
• 安全公开号: 26-39
• TSCA收录: false
• GHS危险品标识: GHS05; GHS07
• GHS警示词: Danger
• GHS危险声明: H302-H315-H318-H335
• GHS警示性声明: P261-P280-P305 + P351 + P338
• 保存温度: 2-8°C

产品相关信息

• 纯度: 95%; 95+%; 98%
• Empirical Formula (Hill Notation): C5H6BrN3O

详细说明

Sigma Aldrich - 732125

包装
500 mg in glass bottle

Toronto Research Chemicals - B684815

5-Bromo-3-methoxy-2-pyrazinamine is an intermediate in the preparation of N-pyrazinylbenzenesulfonamides used in treatment of chemokine mediated diseases such as asthma.

参考文献

• Jiang, B.; Bioorg. Med. Chem., 9, 1149 (2001)