기본 정보
- 표준 SMILES
O=C(O)c1c[nH]c2ccccc2c1=O- InChIKey
ILNJBIQQAIIMEY-UHFFFAOYSA-N- 분자식
- C10H7NO3
- 평균 분자량
- 189.17 g/mol
- 단동위원소 질량
- 189.04259308
개요
structure in first source
이름 및 식별자
- 우선 이름
- 4-Quinolone-3-carboxylic acid
- IUPAC
- 4-oxo-1H-quinoline-3-carboxylic acid
- 영어명
- 4-Oxo-1,4-dihydroquinoline-3-carboxylic acid
- 분자식
- C10H7NO3
- 분자량
- 189.17
이름 및 동의어
4-oxo-1,4-dihydroquinoline-3-carboxylic acid13721-01-23-Quinolinecarboxylic acid, 1,4-dihydro-4-oxo-4-quinolone-3-carboxylic acidBLD4359KYC1,4-dihydro-4-oxo-3-quinolinecarboxylic acidDTXSID70956267EC 604-008-0RefChem:100468DTXCID4013842374-oxo-1,4-dihydroxy-quinoline-3-carboxylic acid604-008-0
이름 더 보기
AURORA 177334-Oxo-1,4-dihydroquinoline Carboxylic Acid1,2-Dihydro-4-oxo-quinoline-3-carboxylic acid4-OXO-1,4-DIHYDROQUINOLINE-3-CARBOXYLIC ACID ISO 9001：2015 REACHTIMTEC-BB SBB000272VX770-INTERMEDIATESIvacaftor impurities11IvacaftorIntermediateBIvacaftor intermediate 02
4-Hydroxyquinoline-3-carboxylic acid34785-11-04-oxo-1H-quinoline-3-carboxylic acid4-Hydroxy-quinoline-3-carboxylic acid1,4-dihydro-4-oxoquinoline-3-carboxylic acid3-Quinolinecarboxylicacid, 4-hydroxy-4-Hydroxy-3-quinolinecarboxylic acidMFCD00498984
데이터베이스 식별자
- CAS
13721-01-2、34785-11-0- PubChem CID
- 220875
- DTXSID
DTXSID70956267- ChEMBL
CHEMBL158890- UNII
- BLD4359KYC
- EC Number
- 604-008-0
- Nikkaji
- J579.559A
물성
구조 계산 물성
- XLogP
- 1.8
- 극성 표면적
- 66.4 Ų
- 수소 결합 공여자 수
- 2
- 수소 결합 수용자 수
- 4
- 회전 가능 결합 수
- 1
- 무거운 원자 수
- 14
- 형식 전하
- 0
- 복잡도
- 308
물리화학적 성질
- 녹는점
- 269 · 269-270℃
- 끓는 점
- 358 ℃ · 358℃
- 밀도
- 1.429 · 1.429
- 인화점
- 171 ℃ · 171℃
- 저장 조건
- Sealed in dry,Room Temperature
- 용해도
- DMSO(약간 용해됨), 메탄올(약간 용해됨)
- 산도 계수 (pKa)
- 0.8 · 0.80±0.20(Predicted)
- 물리적 상태
- 고체
- 색상
- 황백색에서 밝은 노란색까지
- InChI
- InChI=1S/C10H7NO3/c12-9-6-3-1-2-4-8(6)11-5-7(9)10(13)14/h1-5H,(H,11,12)(H,13,14)
- InChIKey
- ILNJBIQQAIIMEY-UHFFFAOYSA-N
- SMILES
- N1C2=C(C=CC=C2)C(=O)C(C(O)=O)=C1
안전 및 규제
GHS 분류
GHS Classification
Warning
H302 (33.3%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, 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 3 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
유해성 정보
Regulatory InformationStatus: Active Update: 09-11-2015 https://echa.europa.eu/registration-dossier/-/registered-dossier/16331
Hazard Classes and CategoriesAcute Tox. 4 (33.3%)
안전 데이터
- HS 번호
- 2933.99.8290
- risk_code
- 22
- hazard_code
- Xi,Xn
- 위험 등급
- IRRITANT
화학 및 산업
응용 분야
용도4-Oxo-1,4-dihydroquinoline Carboxylic Acid is a novel HIV-1 integrase strand transfer inhibitor.
상·하류 제품 정보
상류 원료
하류 제품
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