1-메틸-5-니트로-1H-이미다졸-2-메탄올

2-Hydroxymethyl-1-methyl-5-nitroimidazole

HCID 557356CAS 936-05-0

부분 구조 검색 유사 구조 찾기

기본 정보

표준 SMILES: Cn1c([N+](=O)[O-])cnc1CO
InChIKey: JSAQDPJIVQMBAY-UHFFFAOYSA-N
분자식: C5H7N3O3
평균 분자량: 157.13 g/mol
단동위원소 질량: 157.04874108

이름 및 식별자

우선 이름: 2-Hydroxymethyl-1-methyl-5-nitroimidazole
IUPAC: (1-methyl-5-nitroimidazol-2-yl)methanol
현지명: 1-메틸-5-니트로-1H-이미다졸-2-메탄올
영어명: 1-Methyl-5-nitro-1H-imidazole-2-methanol
분자식: C5H7N3O3
분자량: 157.13

이름 및 동의어

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

이름 더 보기

1-메틸-5-니트로-1H-이미다졸-2-메탄올HMMNI 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

데이터베이스 식별자

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

물성

구조 계산 물성

XLogP: -0.4
극성 표면적: 83.9 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 4
회전 가능 결합 수: 1
무거운 원자 수: 11
형식 전하: 0
복잡도: 158

실험 및 물리화학적 성질

LogP-0.03

Collision Cross Section · 2건

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

127.78 Å² [M+H]+

물리화학적 성질

녹는점: 110 · 110-112°C
끓는 점: 281.76 °C · 281.76°C (rough estimate)
밀도: 1.489 · 1.4890 (rough estimate)
굴절률: 1.619 · 1.6190 (estimate)
저장 조건: Sealed in dry,Room Temperature
용해도: 30 mg/ml; · DMF: 30 mg/ml; DMSO: 30 mg/ml; Ethanol: 3 mg/ml; PBS (pH 7.2): 1 mg/ml
산도 계수 (pKa): 13.31 · 13.31±0.10(Predicted)
물리적 상태: Solid
색상: Light yellow to Yellow to Orange
주요 응용: 법의학 및 독성학의약품(소분자)
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

화학적 성질

Pale Yellow Solid

안전 및 규제

GHS 분류

GHS Classification · 4건

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.

유해성 정보

Hazard Classes and CategoriesAcute Tox. 4 (80%)

안전 데이터

wgk: 3
rtecs: NI6801000
HS 번호: 29332900
Hazard Classifications: Carc. 2Muta. 2
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

응용 분야 · 2건

개요Dimetridazole 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.

용도A metabolite of Dimetridazole (D479660).