4-Nitro-2,3,5-trimethylpyridine, 1-oxide

HCID 11217611

노트 반응

부분 구조 검색 유사 구조 찾기

기본 정보

CAS: 86604-79-7
표준 SMILES: Cc1c[n+]([O-])c(C)c(C)c1[N+](=O)[O-]
InChIKey: YMBLTOGTYNFTRX-UHFFFAOYSA-N
분자식: C8H10N2O3
평균 분자량: 182.18 g/mol
단동위원소 질량: 182.06914218

이름 및 식별자

우선 이름: 4-Nitro-2,3,5-trimethylpyridine, 1-oxide
IUPAC: 2,3,5-trimethyl-4-nitro-1-oxidopyridin-1-ium
영어명: 4-Nitro-2,3,5-trimethylpyridine-N-oxide
분자식: C8H10N2O3
분자량: 182.18

이름 및 동의어

4-nitro-2,3,5-trimethylpyridine, 1-oxideEC 617-893-3RefChem:525850617-893-386604-79-72,3,5-Trimethyl-4-nitropyridine 1-oxide4-NITRO-2,3,5-TRIMETHYLPYRIDINE-N-OXIDE2,3,5-trimethyl-4-nitro-1-oxidopyridin-1-ium4-Nitro-2,3,5-trimethylpyridine N-oxideOmeprazole Impurity KMFCD008002542,3,5-trimethyl-4-nitropyridine1-oxide

이름 더 보기

Omeprazole Impurity 6Omeprazole Related Compound 5Esomeprazole Sodium Impurity 362,3,5-triMethyl-4-nitropyridine N-oxide4-Nitro-2,3,5-TriMethylpyridine-1-OxidePyridine, 2,3,5-triMethyl-4-nitro-, 1-oxide

2,3,5-trimethyl-4-nitropyridin-1-ium-1-olate2,3,5-trimethyl-4-nitropyridine-1-oxideEN300-34730452,3,5-Trimethyl-4-nitropyridine 1-oxide? (Omeprazole ImpurityEsomeprazole Impurity 109SCHEMBL712674SCHEMBL29386003DTXSID70459026

데이터베이스 식별자

CAS: 86604-79-7
PubChem CID: 11217611
DTXSID: DTXSID70459026
EC Number: 617-893-3
Nikkaji: J261.940G

물성

구조 계산 물성

XLogP: 0.8
극성 표면적: 71.3 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 3
회전 가능 결합 수: 0
무거운 원자 수: 13
형식 전하: 0
복잡도: 204

물리화학적 성질

녹는점: 73 · 73-74 °C
끓는 점: 397.8 · 397.8±37.0 °C(Predicted)
밀도: 1.26 · 1.26±0.1 g/cm3(Predicted)
저장 조건: Keep in dark place,Inert atmosphere,Room temperature
산도 계수 (pKa): -0.89 · -0.89±0.10(Predicted)
InChI: InChI=1S/C8H10N2O3/c1-5-4-9(11)7(3)6(2)8(5)10(12)13/h4H,1-3H3
InChIKey: YMBLTOGTYNFTRX-UHFFFAOYSA-N
SMILES: C1(C)[N+]([O-])=CC(C)=C([N+]([O-])=O)C=1C

안전 및 규제

GHS 분류

GHS Classification · 4건

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, 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.

유해성 정보

Regulatory InformationStatus: Active Update: 03-02-2012 https://echa.europa.eu/registration-dossier/-/registered-dossier/7109

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

안전 데이터

신호 어: Warning
유해·위험 문구: 암호 유해·위험 문구 위험 등급 범주 신호 어 그림 문자 P- 코드 H302

화학 및 산업

응용 분야

용도2,3,5-Trimethyl-4-nitro-1-oxidopyridin-1-ium is an impurity of Omeprazole(O635000) which is a covalently binds to proton pump. It inhibits gastric secretion. Used as an anttiulcerative.