1-メチル-2-(ヒドロキシメチル)-5-ニトロ-1H-イミダゾール

2-Hydroxymethyl-1-methyl-5-nitroimidazole

HCID 557356CAS 936-05-0

部分構造検索類似構造を探す

基本情報

標準SMILES: Cn1c([N+](=O)[O-])cnc1CO
InChIKey: JSAQDPJIVQMBAY-UHFFFAOYSA-N
分子式: C5H7N3O3
平均分子量: 157.13 g/mol
単同位体質量: 157.04874108

名称と識別子

優先名称: 2-Hydroxymethyl-1-methyl-5-nitroimidazole
IUPAC: (1-methyl-5-nitroimidazol-2-yl)methanol
現地名: 1-メチル-2-(ヒドロキシメチル)-5-ニトロ-1H-イミダゾール
英語名: 1-Methyl-5-nitro-1H-imidazole-2-methanol
分子式: C5H7N3O3
分子量: 157.13

名称と別名

936-05-0HMMNI2-Hydroxymethyl-1-methyl-5-nitroimidazole(1-methyl-5-nitroimidazol-2-yl)methanol1-Methyl-2-hydroxymethyl-5-nitroimidazoleImidazole-2-methanol, 1-methyl-5-nitro-HydroxydimetridrazoleD4DG80JB2E1-Methyl-5-nitro-2-imidazolemethanolDTXSID30878799RefChem:434472DTXCID301016831

名称をさらに表示

(1-メチル-5-ニトロ-1H-イミダゾール-2-イル)メタノールヒドロキシジメトリダゾール1-メチル-5-ニトロ-1H-イミダゾール-2-メタノール1-メチル-2-(ヒドロキシメチル)-5-ニトロ-1H-イミダゾール2-ヒドロキシメチル-1-メチル-5-ニトロイミダゾール1-メチル-5-ニトロイミダゾール-2-メタノールジメトリダゾール‐2‐ヒドロキシ標準品HMMNI 2-ヒドロキシメチル-1-メチル-5-ニトロ-1H-イミダゾールジメトリダゾール代謝産物A標準品2-ヒドロキシメチル-1-メチル-5-ニトロ-1H-イミダゾールジメトリダゾール-2-ヒドロキシ標準品HMMNI Solution, 100ppmMetronidazole Impurity 33Dimetridazole-2-hydroxy D3HMMNI(Dimetridazole-2-hydroxy)Hydroxydimetridazole in methanolHMMNI (nitroimidazole metabolite)Dimetridazole Metabolite A Standard(1-Methyl-5-nitroimidazol-2-yl)meth

213-312-9(1-Methyl-5-nitro-1H-imidazol-2-yl)methanol1-Methyl-5-nitro-1H-imidazole-2-methanolHydroxy Dimetridazoledimetridazole-2-hydroxy(1-Methyl-5-nitro-1H-imidazol-2-yl)-methanolMFCD00159675Hydroxydimetridazole

データベース識別子

CAS: 936-05-0
PubChem CID: 557356
DTXSID: DTXSID30878799
ChEMBL: CHEMBL289777
UNII: D4DG80JB2E
EC Number: 213-312-9
Nikkaji: J62.581G

物性

構造計算による物性

XLogP: -0.4
極性表面積: 83.9 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: 1
重原子数: 11
形式電荷: 0
複雑度: 158

実験および物理化学的性質

LogP-0.03

Collision Cross Section · 2 件

133.5 Å² [M+H]+ [CCS Type: TW; Method: calibrated with Waters Major Mix]

127.78 Å² [M+H]+

物理化学的性質

融点: 110 · 110-112°C
沸点: 281.76 °C · 281.76°C (rough estimate)
比重(密度): 1.489 · 1.4890 (rough estimate)
屈折率: 1.619 · 1.6190 (estimate)
貯蔵温度: Sealed in dry,Room Temperature
溶解性: 30 mg/ml; · DMF: 30 mg/ml; DMSO: 30 mg/ml; Ethanol: 3 mg/ml; PBS (pH 7.2): 1 mg/ml
酸解離定数(Pka): 13.31 · 13.31±0.10(Predicted)
外見: Solid
色: Light yellow to Yellow to Orange
主な用途: 法医学と毒物学医薬品（低分子化合物）
InChI: InChI=1S/C5H7N3O3/c1-7-4(3-9)6-2-5(7)8(10)11/h2,9H,3H2,1H3
InChIKey: JSAQDPJIVQMBAY-UHFFFAOYSA-N
SMILES: C1(CO)N(C)C([N+]([O-])=O)=CN=1

化学的性質

化学的特性Pale Yellow Solid

安全と法規制

GHS分類

GHS Classification · 4 件

Warning

H302 (80%): Harmful if swallowed [Warning Acute toxicity, oral]

P203, P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P318, 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 5 reports by companies from 4 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 (80%)

安全データ

wgk: 3
rtecs: NI6801000
hs_code: 29332900
Hazard Classifications: Carc. 2Muta. 2
ストレージクラス: 11 - Combustible Solids

化学と産業

応用分野 · 2 件

説明Dimetridazole is a nitroimidazole-based compound with antibacterial and anticoccidial activity. It was once widely used in the treatment of parasitic infections in poultry, cattle, swine and farmed fish until suspected to be carcinogenic and mutagenic to humans. Hydroxy dimetridazole is a metabolite of dimetridazole that may be useful for identifying this nitroimidazole in various agricultural samples through liquid chromatography–tandem mass spectrometry and other methods.

使用A metabolite of Dimetridazole (D479660).