4-Nitroimidazole

HCID 18208CAS 100214-79-7

基本情報

標準SMILES: O=[N+]([O-])c1cnc[nH]1
InChIKey: VYDWQPKRHOGLPA-UHFFFAOYSA-N
分子式: C3H3N3O2
平均分子量: 113.08 g/mol
単同位体質量: 113.02252634

概要

5-nitroimidazole is a C-nitro compound that is imidazole bearing a nitro substituent at position 5. It is a member of imidazoles and a C-nitro compound.

名称と識別子

優先名称: 4-Nitroimidazole
IUPAC: 5-nitro-1H-imidazole
英語名: 4-nitro-3H-imidazole
分子式: C3H3N3O2
分子量: 0

名称と別名

4-Nitroimidazole3034-38-65-Nitro-1H-imidazole5-Nitroimidazole1H-Imidazole, 4-nitro-1H-Imidazole, 5-nitro-Imidazole, 4-nitro-Y8U32AZ5O7NSC-50359DTXSID9062803CHEBI:64635RefChem:525957

名称をさらに表示

CL 205086 (9CI)

DTXCID0038174221-224-74-NITRO-1H-IMIDAZOLE100214-79-74(5)-Nitroimidazole4-nitro-3H-imidazoleMETRONIDAZOLE EP IMPURITY B1H-4-Nitroimidazole

データベース識別子

CAS: 100214-79-7、3034-38-6
PubChem CID: 18208
DTXSID: DTXSID9062803
ChEMBL: CHEMBL135599
ChEBI: CHEBI:64635
UNII: Y8U32AZ5O7
EC Number: 221-224-7
Nikkaji: J2.169E

物性

構造計算による物性

XLogP: 0
極性表面積: 74.5 Å²
水素結合供与体数: 1
水素結合受容体数: 3
回転可能結合数: 0
重原子数: 8
形式電荷: 0
複雑度: 99.2

実験および物理化学的性質

SpringerMaterials PropertiesChemical shift

LogP-0.11

Ionization Efficiency · 6 件

Positive

2.48

2.7

Agilent XCT

Electrospray ionization

formic acid (5.3nM)

安全と法規制

GHS分類

GHS Classification · 4 件

Warning

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

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 89 reports by companies from 10 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

危険有害性情報

Regulatory InformationREACH registered substance: 4-nitroimidazole (EC: 221-224-7)

Hazard Classes and CategoriesAcute Tox. 4 (100%)

化学と産業

用途と製造

General Manufacturing Information1H-Imidazole, 5-nitro-: ACTIVE

サプライヤー50 社

国药集团化学试剂有限公司86-21-63210123 · [email protected]

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上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]

INTATRADE GmbH+49 3493/605464 · [email protected]

宁太化工（山东）有限公司15314216173

補足説明

定義ChEBI: A C-nitro compound that is imidazole bearing a nitro substituent at position 5.