CAS 82499-03-4 2-Amino-6-bromopurine (HCID 6101139)

基本情報

CAS: 82499-03-4
標準SMILES: Nc1nc(Br)c2[nH]cnc2n1
InChIKey: HPGBGNVPUMCKPM-UHFFFAOYSA-N
分子式: C5H4BrN5
平均分子量: 214.02 g/mol
単同位体質量: 212.96500723

名称と識別子

優先名称: 2-Amino-6-bromopurine
IUPAC: 6-bromo-7H-purin-2-amine
現地名: 2-アミノ-6-ブロモプリン
英語名: 2-Amino-6-bromopurine
分子式: C5H4BrN5
分子量: 214.02

名称と別名

2-Amino-6-bromopurine82499-03-4DTXSID00422006RefChem:255795DTXCID903728496-bromo-7H-purin-2-amine6-bromo-9H-purin-2-amine6-bromo-1H-purin-2-amine6-bromo-9H-purin-2-ylamineMFCD013213096-bromopurine-2-ylaminePurine, 2-amino-6-bromo-

名称をさらに表示

2-アミノ-6-ブロモプリン6-BROMOGUANINEd2-Amino-6-bromopurine6-Bromo-3H-purin-2-amine9H-Purin-2-amine, 6-bromo-1H-Purin-2-aMine, 6-broMo-

SCHEMBL355361SCHEMBL355362SCHEMBL5368622-Amino-6-bromopurine, 95%HPGBGNVPUMCKPM-UHFFFAOYSA-NNSC67618BI 104MFCD18909733

データベース識別子

CAS: 82499-03-4
PubChem CID: 6101139
DTXSID: DTXSID00422006
EC Number: 806-423-4
Nikkaji: J407.772E

物性

構造計算による物性

XLogP: 0.5
極性表面積: 80.5 Å²
水素結合供与体数: 2
水素結合受容体数: 4
回転可能結合数: 0
重原子数: 11
形式電荷: 0
複雑度: 154

物理化学的性質

融点: 350 °C · >350 °C (lit.)
沸点: 297.1 · 297.1±50.0 °C(Predicted)
比重(密度): 2.54 · 2.54±0.1 g/cm3(Predicted)
貯蔵温度: 2 · 2-8°C
酸解離定数(Pka): 6.58 · 6.58±0.20(Predicted)
InChI: 1S/C5H4BrN5/c6-3-2-4(9-1-8-2)11-5(7)10-3/h1H,(H3,7,8,9,10,11)
InChIKey: HPGBGNVPUMCKPM-UHFFFAOYSA-N
SMILES: Nc1nc(Br)c2nc[nH]c2n1

安全と法規制

GHS分類

GHS Classification · 4 件

Warning

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

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

Aggregated GHS information provided per 39 reports by companies from 1 notifications to the ECHA C&L Inventory.

危険有害性情報

Hazard Classes and CategoriesAcute Tox. 4 (100%)

安全データ

wgk: 3
risk_code: 22
hazard_code: Xn
Hazard Classifications: Acute Tox. 4 Oral
ストレージクラス: 11 - Combustible Solids

化学と産業

応用分野 · 1 件

一般的な説明2-Amino-6-bromopurine is a 2-amino-6-halogenopurine. It can be synthesized by reaction between 2-amino-6-chloropurine and KX (X=Br). It has been reported to be a substrate for the adenine deaminase. Orientations of 2-amino-6-bromopurine (ABPu) in the docking conformations of guanine riboswitch complexed with ABPu have been analyzed.