3,5-dibromopyrazin-2-amine

• ChemBase编号: 66514
• 分子式: C4H3Br2N3
• 平均质量: 252.89472
• 单一同位素质量: 250.86937111
• SMILES: c1(c(nc(cn1)Br)Br)N
• Canonical SMILES: Brc1cnc(c(n1)Br)N
• InChI: InChI=1S/C4H3Br2N3/c5-2-1-8-4(7)3(6)9-2/h1H,(H2,7,8)
• InChIKey: DTLBKXRFWUERQN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,5-dibromopyrazin-2-amine
• IUPAC传统名: 3,5-dibromopyrazin-2-amine
• 别名: 2-氨基-3,5-二溴吡嗪; 3,5-dibromopyrazin-2-amine; 3,5-Dibromo-2-aminopyrazine; 3,5-Dibromo-2-pyrazinamine; 3,5-Dibromopyrazin-2-ylamine; 3,5-Dibromopyrazine-2-ylamine; 2-Amino-3,5-dibromopyrazine; 3,5-Dibromopyrazin-2-amine; 2-Amino-3,5-dibromo-1,4-diazine; 2-Amino-3,5-dibromopyrazine

登记号

• CAS号: 24241-18-7
• MDL号: MFCD00673150
• PubChem SID: 162032252; 24872896
• PubChem CID: 620004

理论计算性质

• Acid pKa: 17.664335
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2519788
• LogD (pH = 7.4): 1.2519817
• Log P: 1.2519819
• 摩尔折射率: 43.6881 cm^3
• 极化性: 15.982232 Å^3
• 极化表面积: 51.8 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 114-117 °C(lit.); 114-117°C; 114-117°C
• 疏水性(logP): 1.514

安全信息

• 保存注意事项: IRRITANT; Toxic/Irritant/Light Sensitive/Air Sensitive/Store under Argon
• 欧盟危险性物质标志: 刺激性(Irritant) (Xi); 有害性(Harmful) (Xn)
• 联合国危险货物编号: 2811
• 德国WGK号: 3
• 联合国危险货物等级: 6.1
• 联合国危险货物包装类别(PG): 3
• 危险公开号: 22-37/38-41; 36/37/38
• 安全公开号: 26-36/39; 26-37
• TSCA收录: false; 否
• GHS危险品标识: GHS05; GHS06; GHS07
• GHS警示词: Danger
• GHS危险声明: H301-H315-H318-H335; H315-H319-H335
• GHS警示性声明: P261-P280-P301 + P310-P305 + P351 + P338; P280G-P305+P351+P338
• 个人保护装置: dust mask type N95 (US), Eyeshields, Faceshields, Gloves
• RID/ADR: UN 2811 6.1/PG 3

产品相关信息

• 纯度: 95%; 97%; 98%; 98+%; 99%
• Empirical Formula (Hill Notation): C4H3Br2N3

详细说明

Sigma Aldrich - 494364

包装
1, 5 g in glass bottle

Toronto Research Chemicals - A604635

2-Amino-3,5-dibromopyrazine is used in the preparation of conjugated polymers for neurotoxin detection. 2-Amino-3,5-dibromopyrazine is an intermediate in the preparation of rho kinase (ROCK) inhibitors.

参考文献

• Thomas, J. et al.: Polym. Prepr., 46, 1211 (2005)
• Henderson, A.J. et al.: Bioorg. Med. Chem. Lett., 20, 1137 (2005)