기본 정보
- CAS
1358027-80-1- 표준 SMILES
CNC(=O)c1ccc(C)c(-n2c(C)cc(OCc3ccc(F)cc3F)c(Br)c2=O)c1- InChIKey
KCAJXIDMCNPGHZ-UHFFFAOYSA-N- 분자식
- C22H19BrF2N2O3
- 평균 분자량
- 477.3 g/mol
- 단동위원소 질량
- 476.05471
개요
PH 797804 is a member of the class of benzamides obtained by formal condensation of the carboxy group of 3-{3-bromo-4-[(2,4-difluorobenzyl)oxy]-6-methyl-2-oxopyridin-1-yl}-4-methylbenzoic acid with the amino group of methylamine. It has a role as an anti-inflammatory agent and an EC 2.7.11.24 (mitogen-activated protein kinase) inhibitor. It is a member of benzamides, an aromatic ether, an organobromine compound, an organofluorine compound and a pyridone.
이름 및 식별자
- 우선 이름
- PH 797804
- IUPAC
- 3-[3-bromo-4-[(2,4-difluorophenyl)methoxy]-6-methyl-2-oxo-1-pyridinyl]-N,4-dimethylbenzamide
- 영어명
- PH-797804
- 분자식
- C22H19BrF2N2O3
- 분자량
- 477.3
이름 및 동의어
PH-797804586379-66-0PH 797804PH797804SI09I1V827PHA-7978043-[3-bromo-4-[(2,4-difluorophenyl)methoxy]-6-methyl-2-oxopyridin-1-yl]-N,4-dimethylbenzamide3-Bromo-4-((2,4-difluorobenzyl)oxy)-1-(5-((methylamino)carbonyl)-2-methylphenyl)-6-methylpyridin-2(1H)-oneCHEBI:82715DTXSID70207342Benzamide, 3-(3-bromo-4-((2,4-difluorophenyl)methoxy)-6-methyl-2-oxo-1(2H)-pyridinyl)-N,4-dimethyl-3-(3-bromo-4-((2,4-difluorophenyl)methoxy)-6-methyl-2-oxopyridin-1-yl)-N,4-dimethylbenzamide
이름 더 보기
3-(4-(2,4-difluorobenzyloxy)-3-bromo-6-methyl-2-oxopyridin-1(2H)-yl)-N,4-dimethylbenzamideCS-45PH-797804, >=98%PH-797804 ，S2726PH 797804 USP/EP/BPPH-797804, 10 mM in DMSOPH-797804 PH797804 MAPK InhibitorPH 797804, (±)- - rac-PH 797804 | rac-PH 797804
RefChem:860493DTXCID70129833110-020-23-(3-bromo-4-((2,4-difluorophenyl)methoxy)-6-methyl-2-oxo-1,2-dihydropyridin-1-yl)-N,4-dimethylbenzamide3-(3-Bromo-4-((2,4-difluorobenzyl)oxy)-6-methyl-2-oxopyridin-1(2H)-yl)-N,4-dimethylbenzamide1358027-80-1UNII-SI09I1V827GEL7GRJ3R6
물성
구조 계산 물성
- XLogP
- 4.2
- 극성 표면적
- 58.6 Ų
- 수소 결합 공여자 수
- 1
- 수소 결합 수용자 수
- 5
- 회전 가능 결합 수
- 5
- 무거운 원자 수
- 30
- 형식 전하
- 0
- 복잡도
- 742
실험 및 물리화학적 성질
DrugsPharmaceuticals -> Listed in ZINC15
LogP2.8
물리화학적 성질
- 끓는 점
- 593.206 · 593.206±50.00 °C(Press: 760.00 Torr)(predicted)
- 밀도
- 1.51 · 1.51
- 저장 조건
- 20 · 20-25°C
- 용해도
- 23.85 mg/mL · ≥23.85 mg/mL in DMSO; insoluble in H2O; insoluble in EtOH
- 물리적 상태
- 가루
- 산도 계수 (pKa)
- 15.145 · 15.145±0.46(predicted)
- 색상
- 흰색에서 베이지색
- InChI
- 1S/C22H19BrF2N2O3/c1-12-4-5-14(21(28)26-3)9-18(12)27-13(2)8-19(20(23)22(27)29)30-11-15-6-7-16(24)10-17(15)25/h4-10H,11H2,1-3H3,(H,26,28)
- InChIKey
- KCAJXIDMCNPGHZ-UHFFFAOYSA-N
- SMILES
- CC1=CC(OCC2=C(F)C=C(F)C=C2)=C(Br)C(N1C3=CC(C(NC)=O)=CC=C3C)=O
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%)
안전 데이터
- wgk
- WGK 3
- HS 번호
- 2933399990
- Hazard Classifications
- Acute Tox. 4 OralEye Irrit. 2Skin Irrit. 2STOT SE 3
- 스토리지 클래스
- 11 - Combustible Solids
화학 및 산업
추가 설명
정의ChEBI: A member of the class of benzamides obtained by formal condensation of the carboxy group of 3-{3-bromo-4-[(2,4-difluorobenzyl)oxy]-6-methyl-2-oxopyridin-1-yl}-4-methylbenzoic acid with the amino group of methylamine.
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