3-Pyridinecarbonitrile, 1,2-dihydro-4-methoxy-2-oxo-

HCID 2786702CAS 21642-98-8

부분 구조 검색 유사 구조 찾기

기본 정보

표준 SMILES: COc1cc[nH]c(=O)c1C#N
InChIKey: MWGIDWPSRDMIQN-UHFFFAOYSA-N
분자식: C7H6N2O2
평균 분자량: 150.13 g/mol
단동위원소 질량: 150.04292743

개요

4-Methoxy-2-oxo-1,2-dihydropyridine-3-carbonitrile has been reported in Ricinus communis with data available.

이름 및 식별자

우선 이름: 3-Pyridinecarbonitrile, 1,2-dihydro-4-methoxy-2-oxo-
IUPAC: 4-methoxy-2-oxo-1H-pyridine-3-carbonitrile
영어명: 4-Methoxy-2-oxo-1,2-dihydro-pyridine-3-carbonitrile
분자식: C7H6N2O2
분자량: 150.13

이름 및 동의어

21642-98-84-Methoxy-2-oxo-1,2-dihydropyridine-3-carbonitrile4-methoxy-2-oxo-1H-pyridine-3-carbonitrile1,2-Dihydro-4-methoxy-2-oxo-3-pyridinecarbonitrile3-Pyridinecarbonitrile, 1,2-dihydro-4-methoxy-2-oxo-DTXSID60176033RefChem:505107DTXCID8098524800-656-5N-Demethylricinine4-Methoxy-2-oxo-1,2-dihydro-pyridine-3-carbonitrile3-Cyano-2-hydroxy-4-methoxypyridine

이름 더 보기

MPCNAURORA KA-6226Gimeraux impurities2-TropisetronC17H2N2O2SS-TROPISETRONC17H2N2O24-Methoxy-2-oxo-1,2-Dihydro-3-3-Cyano-4-methoxy-2-pyridinone

4-methoxy-2-oxo-1,2-dihydro-3-pyridinecarbonitrile2-HYDROXY-4-METHOXYNICOTINONITRILEN-Demethyl RicinineMFCD009754423-Cyano-4-methoxy-2-pyridone1,2-dihydro-4-methoxy-2-oxopyridine-3-carbonitrile3-CYANO-4-METHOXY-2(1H)-PYRIDINONE3-Cyano-4-methoxy-2-(1H)-pyridinone

데이터베이스 식별자

CAS: 21642-98-8
PubChem CID: 2786702
DTXSID: DTXSID60176033
ChEMBL: CHEMBL350154
EC Number: 800-656-5
Nikkaji: J497.205H

물성

구조 계산 물성

XLogP: -0.2
극성 표면적: 62.1 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 3
회전 가능 결합 수: 1
무거운 원자 수: 11
형식 전하: 0
복잡도: 293

물리화학적 성질

녹는점: 293 °C · 293°C
끓는 점: 421.8 · 421.8±45.0 °C(Predicted)
밀도: 1.27 · 1.27±0.1 g/cm3(Predicted)
저장 조건: Inert atmosphere,Room Temperature
용해도: 디메틸설폭사이드에 용해됩니다.
산도 계수 (pKa): 7.99 · 7.99±0.10(Predicted)
물리적 상태: 결정질 고체
색상: 옅은 노랑
안정성: 흡습성
InChI: InChI=1S/C7H6N2O2/c1-11-6-2-3-9-7(10)5(6)4-8/h2-3H,1H3,(H,9,10)
InChIKey: MWGIDWPSRDMIQN-UHFFFAOYSA-N
SMILES: C1(=O)NC=CC(OC)=C1C#N

화학적 성질

Off-white crystalline powder

안전 및 규제

GHS 분류

GHS Classification · 4건

Danger

H301+H311+H331 (33.3%): Toxic if swallowed, in contact with skin or if inhaled [Danger Acute toxicity, oral; acute toxicity, dermal; acute toxicity, inhalation]

P261, P262, P264, P264+P265, P270, P271, P280, P301+P316, P301+P317, P302+P352, P304+P340, P305+P351+P338, P316, P317, P319, P321, P330, P332+P317, P337+P317, P361+P364, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 3 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Hazard Classes and CategoriesAcute Tox. 3 (66.7%)

안전 데이터

ridadr: 3439
HS 번호: 29349990
risk_code: 20/21/22-36/37/38-22-25
hazard_code: Xi,Xn,T
safety_code: 26-36/37/39-45-24/25
포장분류: III
위험 등급: 6.1
위험 참고 사항: Irritant

화학 및 산업

응용 분야

용도N-Demethylricinine is a demethylated metabolite of Ricinine (R495550), an alkaloid extract from the castor-oil plant (Ricinus communalis). N-Demethylricinine is an impurity in the production of Gime racil.