1H-イミダゾ[4,5-b]ピリジン

Imidazo(4,5-b)pyridine

HCID 67504CAS 273-21-2

部分構造検索類似構造を探す

基本情報

標準SMILES: c1cnc2nc[nH]c2c1
InChIKey: GAMYYCRTACQSBR-UHFFFAOYSA-N
分子式: C6H5N3
平均分子量: 119.12 g/mol
単同位体質量: 119.04834716

概要

4-azabenzimidazole is the [4,5-b]-fused isomer of imidazopyridine.

名称と識別子

優先名称: Imidazo(4,5-b)pyridine
IUPAC: 1H-imidazo[4,5-b]pyridine
現地名: 1H-イミダゾ[4,5-b]ピリジン
英語名: 4-Azabenzimidazole
分子式: C6H5N3
分子量: 119.12

名称と別名

1H-Imidazo[4,5-b]pyridine273-21-21-Deazapurine3,4-Diazaindole7-Azabenzimidazole1H-Imidazo(4,5-b)pyridineImidazo(4,5-b)pyridineImidazo[4,5-b]pyridineDTXSID9075375RefChem:79746DTXCID0037653205-987-3

名称をさらに表示

3H-イミダゾ[4,5-b]ピリジン1H-イミダゾ[4,5-b]ピリジン4H-イミダゾ[4,5-b]ピリジン1-デアザプリン4-アザ-1H-ベンゾイミダゾール4-アザベンズイミダゾール4-アザベンゾイミダゾールPBTFL44TIMTEC-BB SBB0042924-AZABENZIMIDAZOLE 99%

3H-Imidazo[4,5-b]pyridine4-Azabenzimidazole170245-18-84H-Imidazo[4,5-b]pyridine170245-19-9imidazopyridinePyrido(2,3-d)imidazoleazabenzimidazole

データベース識別子

CAS: 273-21-2
PubChem CID: 67504
DTXSID: DTXSID9075375
ChEMBL: CHEMBL4476663
ChEBI: CHEBI:59952
EC Number: 205-987-3
Nikkaji: J193.696D

物性

構造計算による物性

XLogP: 0.3
極性表面積: 41.6 Å²
水素結合供与体数: 1
水素結合受容体数: 2
回転可能結合数: 0
重原子数: 9
形式電荷: 0
複雑度: 104

実験および物理化学的性質

LogP0.3

物理化学的性質

融点: 148 · 148-151 °C (lit.)
沸点: 140 · 140-150°C/0.1mm
比重(密度): 1.2058 · 1.2058 (rough estimate)
屈折率: 1.5589 · 1.5589 (estimate)
闪点: 140 · 140-150°C/0.1mm
貯蔵温度: Inert atmosphere,Room Temperature
溶解性: ジメチルホルムアミドに可溶。
外見: powder
酸解離定数(Pka): 8.46 · 8.46±0.20(Predicted)
BRN: 2600 · 2600
InChI: 1S/C6H5N3/c1-2-5-6(7-3-1)9-4-8-5/h1-4H,(H,7,8,9)
InChIKey: GAMYYCRTACQSBR-UHFFFAOYSA-N
SMILES: c1cnc2nc[nH]c2c1
CAS データベース: 273 · 273-21-2(CAS DataBase Reference)
EPAの化学物質情報: 1 H-Imidazo[4,5-b]pyridine · 1H-Imidazo[4,5-b]pyridine (273-21-2)

化学的性質

化学的特性yellow to light brown powder

安全と法規制

GHS分類

GHS Classification · 4 件

Warning

H302 (98.6%): 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 69 reports by companies from 3 notifications to the ECHA C&L Inventory.

危険有害性情報

Regulatory Information1H-Imidazo4,5-bpyridine: Does not have an individual approval but may be used under an appropriate group standard

Hazard Classes and CategoriesAcute Tox. 4 (98.6%)

安全データ

wgk: 3
rtecs: NJ5108000
毒性: mouse,LD50,intraperitoneal,> 200mg/kg (200mg/kg),Journal of Medicinal Chemistry. Vol. 6, Pg. 480, 1963.
hs_code: 2933998090
risk_code: 22
hazard_code: Xn
safety_code: 24/25
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

使用4-Azabenzimidazole is used in the preparation of imidazo[4,5-b]pyridine 4-oxide. It is also used as a reagent to prepare benzoylmethyl-substituted azoles which are inhibitors of nitric oxide synthase with antioxidant properties.