1-メチル-4-ニトロ-1H-イミダゾール

1-Methyl-4-nitroimidazole

HCID 18209CAS 3034-41-1

部分構造検索類似構造を探す

基本情報

標準SMILES: Cn1cnc([N+](=O)[O-])c1
InChIKey: HSCOLDQJZRZQMV-UHFFFAOYSA-N
分子式: C4H5N3O2
平均分子量: 127.1 g/mol
単同位体質量: 127.0381764

概要

1-Methyl-4-nitroimidazole is a member of imidazoles and a C-nitro compound.

名称と識別子

優先名称: 1-Methyl-4-nitroimidazole
IUPAC: 1-methyl-4-nitroimidazole
現地名: 1-メチル-4-ニトロ-1H-イミダゾール
英語名: Imidazole, 1-methyl-4-nitro-
分子式: C4H5N3O2
分子量: 127.1

名称と別名

1-Methyl-4-nitroimidazole1-Methyl-4-nitro-1H-imidazoleImidazole, 1-methyl-4-nitro-BRN 0123533UNII-Z31100A55OAI3-51824Z31100A55OMETRONIDAZOLE IMPURITY IDTXSID501844255-23-04-00486 (Beilstein Handbook Reference)RefChem:76320DTXCID60106916

名称をさらに表示

1-メチル-4-ニトロ-1H-イミダゾール1-メチル-4-ニトロイミダゾールMetronidazole EP Impurity IMetronidazole impurity A (EP)1H-IMidazole,1-Methyl-4-nitro-Metronidazole Impurity 4 (1-Methyl-4-Nitro-1H-Imidazole)

1-Methyl-4-nitro-1H-imidazole (9CI)802-213-1HSCOLDQJZRZQMV-UHFFFAOYSA-N3034-41-11H-Imidazole, 1-methyl-4-nitro-1-Methyl-4-nitro-imidazoleMFCD001596833-methyl-5-nitroimidazole

データベース識別子

CAS: 3034-41-1
PubChem CID: 18209
DTXSID: DTXSID50184425
ChEMBL: CHEMBL3544543
ChEBI: CHEBI:80615
UNII: Z31100A55O
EC Number: 802-213-1
Nikkaji: J2.341.584D、J86.858B

物性

構造計算による物性

XLogP: -0.4
極性表面積: 63.6 Å²
水素結合供与体数: 0
水素結合受容体数: 3
回転可能結合数: 0
重原子数: 9
形式電荷: 0
複雑度: 121

実験および物理化学的性質

SpringerMaterials Properties15N nuclear magnetic resonance spectrum

LogP-0.44

物理化学的性質

融点: 133 · 133-134℃
沸点: 235.85 °C · 235.85°C (rough estimate)
比重(密度): 1.44 · 1.44
屈折率: 1.5 · 1.5000 (estimate)
貯蔵温度: Sealed in dry,Room Temperature
溶解性: Chloroform (Slightly, Heated), Methanol (Slightly)
外見: powder to crystal
酸解離定数(Pka): 0.32 · 0.32±0.61(Predicted)
色: White to Yellow to Green
InChI: InChI=1S/C4H5N3O2/c1-6-2-4(5-3-6)7(8)9/h2-3H,1H3
InChIKey: HSCOLDQJZRZQMV-UHFFFAOYSA-N
SMILES: C1N(C)C=C([N+]([O-])=O)N=1

安全と法規制

GHS分類

GHS Classification · 4 件

Warning

H302 (50%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, 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 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

危険有害性情報

Hazard Classes and CategoriesAcute Tox. 4 (50%)

安全データ

hs_code: 2933299090

化学と産業

薬理情報

Tissue LocationsKidney

Metabolite PathwaysAzathioprine Action Pathway

応用分野

使用1-Methyl-4-nitroimidazole is a moiety of Azathioprine (A803350) and is predicted to have mutagenic potential.

上流・下流製品情報

下流製品

1-メチル-4-ニトロ-1H-イミダゾール-5-アミン

サプライヤー50 社

上海策嵘生物科技有限公司[email protected]

毕佳索（上海毕得医药科技股份有限公司）400-6005915 · [email protected]

上海麦克林生化科技股份有限公司021-50706066 15221275939 · [email protected]

怀化元研达生物技术有限责任公司18711085600 · [email protected]

合肥翰刚医药科技有限公司+8618062405514 · [email protected]