2-하이드록시-6-메틸-5-페닐니코티노니트릴

1,2-Dihydro-6-methyl-2-oxo-5-phenyl-3-pyridinecarbonitrile

HCID 20231CAS 4241-12-7

부분 구조 검색 유사 구조 찾기

기본 정보

표준 SMILES: Cc1[nH]c(=O)c(C#N)cc1-c1ccccc1
InChIKey: OEKMRMSCUYJJHJ-UHFFFAOYSA-N
분자식: C13H10N2O
평균 분자량: 210.23 g/mol
단동위원소 질량: 210.07931294

이름 및 식별자

우선 이름: 1,2-Dihydro-6-methyl-2-oxo-5-phenyl-3-pyridinecarbonitrile
IUPAC: 6-methyl-2-oxo-5-phenyl-1H-pyridine-3-carbonitrile
현지명: 2-하이드록시-6-메틸-5-페닐니코티노니트릴
영어명: 2-Hydroxy-6-methyl-5-phenylnicotinonitrile
분자식: C13H10N2O
분자량: 210.23

이름 및 동의어

4241-12-72-Hydroxy-6-methyl-5-phenylnicotinonitrileNICOTINONITRILE, 2-HYDROXY-6-METHYL-5-PHENYL-NSC 81113PN83EB65I53-Pyridinecarbonitrile, 1,2-dihydro-6-methyl-2-oxo-5-phenyl-NSC 75409NSC-75409NSC-81113UNII-PN83EB65I5DTXSID701952103-Pyridinecarbonitrile, 2-hydroxy-6-methyl-5-phenyl-

이름 더 보기

2-하이드록시-6-메틸-5-페닐니코티노니트릴2-Hydroxy-6-methyl-5-phenyl-3-pyridinecarbonitrile

1,2-Dihydro-6-methyl-2-oxo-5-phenyl-3-pyridinecarbonitrileNICOTINONITRILE, 1,2-DIHYDRO-6-METHYL-2-OXO-5-PHENYL-RefChem:196709DTXCID801177013-Pyridinecarbonitrile, 1,2-dihydro-6-methyl-2-oxo-5-phenyl-(9CI)6-methyl-2-oxo-5-phenyl-1H-pyridine-3-carbonitrile2-Hydroxy-6-methyl-5-phenyl-nicotinonitrile6-methyl-2-oxo-5-phenyl-1,2-dihydropyridine-3-carbonitrile

데이터베이스 식별자

CAS: 4241-12-7
PubChem CID: 20231
DTXSID: DTXSID70195210
ChEMBL: CHEMBL1417067
UNII: PN83EB65I5
Nikkaji: J42.477C

물성

구조 계산 물성

XLogP: 1.1
극성 표면적: 52.9 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 2
회전 가능 결합 수: 1
무거운 원자 수: 16
형식 전하: 0
복잡도: 416

물리화학적 성질

녹는점: 295 · 295-297 °C
끓는 점: 417.4 · 417.4±45.0 °C(Predicted)
밀도: 1.22 · 1.22±0.1 g/cm3(Predicted)
산도 계수 (pKa): 8.61 · 8.61±0.10(Predicted)

안전 및 규제

안전 데이터

독성: mouse,LD50,intravenous,320mg/kg (320mg/kg),U.S. Army Armament Research & Development Command, Chemical Systems Laboratory, NIOSH Exchange Chemicals. Vol. NX#02428,
HS 번호: 2933399990