(E)-[2-(3-bromophenyl)-4,5-dioxo-1-(pyridin-1-ium-3-ylmethyl)pyrrolidin-3-ylidene]-(4-methoxy-2-methylphenyl)methanolate
기본 정보
- CAS
371125-66-5- 표준 SMILES
COc1ccc(/C([O-])=C2\C(=O)C(=O)N(Cc3ccc[nH+]c3)C2c2cccc(Br)c2)c(C)c1- InChIKey
QFVORKCJMPQSOY-XTQSDGFTSA-N- 분자식
- C25H21BrN2O4
- 평균 분자량
- 493.3 g/mol
- 단동위원소 질량
- 492.06847
이름 및 식별자
- 우선 이름
- (E)-[2-(3-bromophenyl)-4,5-dioxo-1-(pyridin-1-ium-3-ylmethyl)pyrrolidin-3-ylidene]-(4-methoxy-2-methylphenyl)methanolate
- IUPAC
- (E)-[2-(3-bromophenyl)-4,5-dioxo-1-(pyridin-1-ium-3-ylmethyl)pyrrolidin-3-ylidene]-(4-methoxy-2-methylphenyl)methanolate
- 영어명
- 5-(3-bromophenyl)-3-hydroxy-4-(4-methoxy-2-methylbenzoyl)-1-(pyridin-3-ylmethyl)-1,5-dihydro-2H-pyrrol-2-one
- 분자식
- C25H21BrN2O4
- 분자량
- 493.35
이름 및 동의어
371125-66-5(E)-[2-(3-bromophenyl)-4,5-dioxo-1-(pyridin-1-ium-3-ylmethyl)pyrrolidin-3-ylidene]-(4-methoxy-2-methylphenyl)methanolateSTK566573AKOS005492019(E)-[2-(3-bromophenyl)-4,5-dioxo-1-(pyridinium-3-ylmethyl)pyrrolidin-3-ylidene](4-methoxy-2-methylphenyl)methanolate5-(3-BROMOPHENYL)-3-HYDROXY-4-(4-METHOXY-2-METHYLBENZOYL)-1-(3-PYRIDINYLMETHYL)-1,5-DIHYDRO-2H-PYRROL-2-ONE5-(3-bromophenyl)-3-hydroxy-4-(4-methoxy-2-methylbenzoyl)-1-(pyridin-3-ylmethyl)-1,5-dihydro-2H-pyrrol-2-one2H-Pyrrol-2-one, 5-(3-bromophenyl)-1,5-dihydro-3-hydroxy-4-(4-methoxy-2-methylbenzoyl)-1-(3-pyridinylmethyl)-
데이터베이스 식별자
- CAS
371125-66-5- PubChem CID
- 5946913
- EC Number
- 134-487-7
물성
구조 계산 물성
- XLogP
- 4.7
- 극성 표면적
- 83.8 Ų
- 수소 결합 공여자 수
- 1
- 수소 결합 수용자 수
- 4
- 회전 가능 결합 수
- 5
- 무거운 원자 수
- 32
- 형식 전하
- 0
- 복잡도
- 741
물리화학적 성질
- 끓는 점
- 706.7 · 706.7±60.0 °C(Predicted)
- 밀도
- 1.487 · 1.487±0.06 g/cm3(Predicted)
- 산도 계수 (pKa)
- 4.5 · 4.50±1.00(Predicted)
안전 및 규제
안전 정보는 참고용이며, 공급업체의 물질안전보건자료(SDS), 관련 법규 및 전문가 평가를 대체하지 않습니다.
GHS 분류
GHS Classification
Warning
H302 (100%): 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)
The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
유해성 정보
Hazard Classes and CategoriesAcute Tox. 4 (100%)
관련 반응
0건
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