기본 정보
- CAS
4241-27-4- 표준 SMILES
Cc1ccc(C#N)c(=O)[nH]1- InChIKey
FIMGYEKEYXUTGD-UHFFFAOYSA-N- 분자식
- C7H6N2O
- 평균 분자량
- 134.14 g/mol
- 단동위원소 질량
- 134.04801281
이름 및 식별자
- 우선 이름
- 3-Pyridinecarbonitrile, 1,2-dihydro-6-methyl-2-oxo-
- IUPAC
- 6-methyl-2-oxo-1H-pyridine-3-carbonitrile
- 영어명
- 3-Cyano-6-methyl-2(1H)-pyridinone
- 분자식
- C7H6N2O
- 분자량
- 134.14
이름 및 동의어
4241-27-43-Pyridinecarbonitrile, 1,2-dihydro-6-methyl-2-oxo-NSC 15124Nicotinonitrile, 1,2-dihydro-6-methyl-2-oxo-EINECS 224-202-51,2-Dihydro-6-methyl-2-oxo-3-pyridinecarbonitrile1,2-Dihydro-6-methyl-2-oxonicotinonitrileDTXSID4063375RefChem:505118DTXCID2040109Nicotinonitrile, 1,2-dihydro-6-methyl-2-oxo-(8CI)224-202-5
이름 더 보기
6-METHYL-3-CYANO-2-PYRIDONE6-Methyl-3-cyanopyridin-2ol5-cyano-6-hydroxy-2-picoline3-Cyano-6-methyl-2-pyridinol3-Cyano-6-methyl-2-pyridone,98%3-cyano-6-methyl-2(1h)-pyridone3-Cyano-6-methyl-2-pyridone >
3-Cyano-6-methyl-2(1H)-pyridinone2-hydroxy-6-methylnicotinonitrile3-Cyano-6-methyl-2-pyridone6-methyl-2-oxo-1,2-dihydropyridine-3-carbonitrile6-methyl-2-oxo-1H-pyridine-3-carbonitrile2-hydroxy-6-methylpyridine-3-carbonitrile3-Cyano-2-hydroxy-6-methylpyridineMFCD00006013
데이터베이스 식별자
- CAS
4241-27-4- PubChem CID
- 77919
- DTXSID
DTXSID4063375- ChEMBL
CHEMBL1275951- EC Number
- 224-202-5
- Nikkaji
- J101.140E
물성
구조 계산 물성
- XLogP
- 0.5
- 극성 표면적
- 52.9 Ų
- 수소 결합 공여자 수
- 1
- 수소 결합 수용자 수
- 2
- 회전 가능 결합 수
- 0
- 무거운 원자 수
- 10
- 형식 전하
- 0
- 복잡도
- 277
실험 및 물리화학적 성질
LogP-0.13
물리화학적 성질
- 녹는점
- 293 · 293-295 °C (lit.)
- 끓는 점
- 247.23 °C · 247.23°C (rough estimate)
- 밀도
- 1.2296 · 1.2296 (rough estimate)
- 굴절률
- 1.588 · 1.5880 (estimate)
- 저장 조건
- Inert atmosphere,Room Temperature
- 용해도
- DMSO(약간 용해됨), 메탄올(약간 용해됨)
- 물리적 상태
- 고체
- 산도 계수 (pKa)
- 9.03 · 9.03±0.10(Predicted)
- 색상
- 흰색에서 연한 노란색
- 수용성
- 2.38 g/L · 2.38g/L(20℃)
- BRN
- 120412 · 120412
- InChI
- InChI=1S/C7H6N2O/c1-5-2-3-6(4-8)7(10)9-5/h2-3H,1H3,(H,9,10)
- InChIKey
- FIMGYEKEYXUTGD-UHFFFAOYSA-N
- SMILES
- C1(=O)NC(C)=CC=C1C#N
- EPA
- 3 · 3-Pyridinecarbonitrile, 1,2-dihydro-6-methyl-2-oxo- (4241-27-4)
화학적 성질
SLIGHTLY YELLOW GRANULAR CRYSTALLINE POWDER
안전 및 규제
안전 정보는 참고용이며, 공급업체의 물질안전보건자료(SDS), 관련 법규 및 전문가 평가를 대체하지 않습니다.
GHS 분류
GHS Classification
Warning
H302 (97.9%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, 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 47 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
유해성 정보
Hazard Classes and CategoriesAcute Tox. 4 (97.9%)
안전 데이터
- wgk
- 3
- tsca
- TSCA listed
- ridadr
- 3276
- HS 번호
- 2933399990
- risk_code
- 36/37/38-20/21/22
- hazard_code
- Xn,Xi
- safety_code
- 36/37/39-26-22-36
- 포장분류
- III
- 위험 등급
- IRRITANT
- Hazard Classifications
- Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 OralEye Irrit. 2Skin Irrit. 2STOT SE 3
- 스토리지 클래스
- 11 - Combustible Solids
화학 및 산업
용도 및 제조
General Manufacturing Information3-Pyridinecarbonitrile, 1,2-dihydro-6-methyl-2-oxo-: ACTIVE
응용 분야
용도3-Cyano-6-methyl-2(1H)-pyridinone is a reactant used in the synthesis of Milrinone (M344680), a selective phosphodiesterase inhibitor with vasodilating and positive inotropic activity. 3-It has also been used in the preparation of the N3-pyridyl thiamine, a potent in vitro thiamine antagonist.
일반 설명Supramolecular structures of coordination copper(I) compounds of 3-cyano-6-methyl-2(1H)-pyridinone has been investigated.
상·하류 제품 정보
상류 원료
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