PH 797804
Grundinformationen
- CAS
1358027-80-1- Standard-SMILES
CNC(=O)c1ccc(C)c(-n2c(C)cc(OCc3ccc(F)cc3F)c(Br)c2=O)c1- InChIKey
KCAJXIDMCNPGHZ-UHFFFAOYSA-N- Summenformel
- C22H19BrF2N2O3
- Durchschnittliche Molmasse
- 477,3 g/mol
- Monoisotopische Masse
- 476,05471
Überblick
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.
Namen und Bezeichner
- Bevorzugter Name
- PH 797804
- IUPAC
- 3-[3-bromo-4-[(2,4-difluorophenyl)methoxy]-6-methyl-2-oxo-1-pyridinyl]-N,4-dimethylbenzamide
- Englischer Name
- PH-797804
- Summenformel
- C22H19BrF2N2O3
- Molmasse
- 477.3
Namen und Synonyme
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
Weitere Namen anzeigen
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
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- 4,2
- Polarare Oberfläche (TPSA)
- 58,6 Ų
- H-Brücken-Donoren
- 1
- H-Brücken-Akzeptoren
- 5
- Frei drehbare Bindungen
- 5
- Schwere Atome
- 30
- Formalladung
- 0
- Komplexität
- 742
Experimentelle und physikochemische Eigenschaften
DrugsPharmaceuticals -> Listed in ZINC15
LogP2.8
Physikochemische Eigenschaften
- Siedepunkt
- 593.206 · 593.206±50.00 °C(Press: 760.00 Torr)(predicted)
- Dichte
- 1.51 · 1.51
- storage temp.
- 20 · 20-25°C
- Löslichkeit
- 23.85 mg/mL · ≥23.85 mg/mL in DMSO; insoluble in H2O; insoluble in EtOH
- Aggregatzustand
- powder
- pka
- 15.145 · 15.145±0.46(predicted)
- Farbe
- white to beige
- 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
- CAS Datenbank
Sicherheit und Regulatorisches
Sicherheitsangaben dienen nur zur Orientierung und ersetzen weder das Sicherheitsdatenblatt (SDB) des Lieferanten noch geltende Vorschriften oder eine fachliche Bewertung.
GHS-Klassifizierung
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.
Gefahrenhinweise
Hazard Classes and CategoriesAcute Tox. 4 (100%)
Sicherheitsdaten
- wgk
- WGK 3
- hs_code
- 2933399990
- Speicherklasse
- 11 - Combustible Solids
- Hazard Classifications
- Acute Tox. 4 OralEye Irrit. 2Skin Irrit. 2STOT SE 3
Chemie und Industrie
Anbieter4 Anbieter
安耐吉化学&3A（安徽泽升科技股份有限公司）400-0056266 · [email protected]
上海德轩医药科技有限公司[email protected] · [email protected]
济南睿思医药技术有限公司0531-0531-69900633 19963472814 · [email protected]
TargetMol中国（陶术生物）15002134094 · [email protected]
Ergänzende Hinweise
DefinitionChEBI: 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.
Zugehörige Reaktionen
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