CAS 17231-51-5 3-Amino-6-bromopyrazine-2-carbonitrile (HCID 11052611)

基本情報

CAS: 17231-51-5
標準SMILES: N#Cc1nc(Br)cnc1N
InChIKey: XXCFWGIRIFRPER-UHFFFAOYSA-N
分子式: C5H3BrN4
平均分子量: 199.01 g/mol
単同位体質量: 197.9541082

名称と識別子

優先名称: 3-Amino-6-bromopyrazine-2-carbonitrile
IUPAC: 3-amino-6-bromopyrazine-2-carbonitrile
英語名: 3-AMINO-6-BROMOPYRAZINE-2-CARBONITRILE
分子式: C5H3BrN4
分子量: 199.01

名称と別名

3-amino-6-bromopyrazine-2-carbonitrile17231-51-5DTXSID40453430RefChem:276571DTXCID804042493-amino-6-bromo-pyrazine-2-carbonitrileMFCD066583003-amino-6-bromo-2-pyrazinecarbonitrilePyrazinecarbonitrile, 3-amino-6-bromo-2-amino-3-cyano-5-bromopyrazine2-AMINO-5-BROMO-3-CYANOPYRAZINESCHEMBL618039

名称をさらに表示

3-Amino-6-bromopyrazinecarbonitrile2-Pyrazinecarbonitrile, 3-amino-6-bromo-3-Amino-6-bromopyrazine-2-carbonitrile 98%3-AMINO-6-BROMOPYRAZINE-2-CARBONITRILE, 95+%3-AMINO-6-BROMOPYRAZINE-2-CARBONITRILE ISO 9001：2015 REACH

XXCFWGIRIFRPER-UHFFFAOYSA-NAB1036SBB092405AKOS006291812DS-0213FS-3166SB34233AC-23858

データベース識別子

CAS: 17231-51-5
PubChem CID: 11052611
DTXSID: DTXSID40453430
EC Number: 803-348-9

物性

構造計算による物性

XLogP: 1.1
極性表面積: 75.6 Å²
水素結合供与体数: 1
水素結合受容体数: 4
回転可能結合数: 0
重原子数: 10
形式電荷: 0
複雑度: 162

物理化学的性質

融点: 183 · 183-184 °C(Solv: benzene (71-43-2))
沸点: 341 · 341.0±42.0 °C(Predicted)
比重(密度): 1.94 · 1.94±0.1 g/cm3(Predicted)
貯蔵温度: 2 · under inert gas (nitrogen or Argon) at 2–8 °C
酸解離定数(Pka): -0.11 · -0.11±0.10(Predicted)

安全と法規制

GHS分類

GHS Classification · 4 件

Danger

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P264, P264+P265, P270, P280, P301+P317, P305+P354+P338, P317, P330, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 38 reports by companies from 1 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.