4-(4-Amino-3-fluorophenoxy)-N-methylpyridine-2-carboxamide

HCID 46835219

Notizen Reaktionen

Teilstruktursuche Ähnliche Strukturen suchen

Grundinformationen

CAS: 757251-39-1
Standard-SMILES: CNC(=O)c1cc(Oc2ccc(N)c(F)c2)ccn1
InChIKey: ZQHJPIPGBODVTG-UHFFFAOYSA-N
Summenformel: C13H12FN3O2
Durchschnittliche Molmasse: 261,25 g/mol
Monoisotopische Masse: 261,0913548

Namen und Bezeichner

Bevorzugter Name: 4-(4-Amino-3-fluorophenoxy)-N-methylpyridine-2-carboxamide
IUPAC: 4-(4-amino-3-fluorophenoxy)-N-methylpyridine-2-carboxamide
Englischer Name: 4-(4-Amino-3-fluorophenoxy)-N-methylpicolinamide
Summenformel: C13H12FN3O2
Molmasse: 261.25

Namen und Synonyme

757251-39-14-(4-AMINO-3-FLUOROPHENOXY)-N-METHYLPYRIDINE-2-CARBOXAMIDEEC 692-721-8DTXSID10676336RefChem:97199DTXCID10627085692-721-84-(4-Amino-3-fluorophenoxy)-N-methylpicolinamideMFCD09033852C13H12FN3O22-Pyridinecarboxamide,4-(4-amino-3-fluorophenoxy)-N-methyl-Regorafenib EP Impurity A

Weitere Namen anzeigen

RG-M2Regofenib impurity 4Regorafenib USP RC ARegorafenib Impurity 35Regorafenib Intermediate4-(4-amino-3-fluorophenoxy)1,3-dimethyl-35-nitrosoureaRegorafenib Related Compound AAFP-Picolin Methylamide Impurity

4-(4-Amino-3-fluorophenoxy)pyridine-2-carboxylic acid methylamideSCHEMBL4005924-(4-amino-3-fluoro-phenoxy)-pyridine-2-carboxylic acid methylamide4-(4-amino-3-fluorophenoxy)-N-methyl-2-Pyridinecarboxamide4-(4Amino-3-fluoro-phenoxy)-pyridine-2-carboxylic acid methylamideRegorafenib impurity A4-(4-Amino-3-fluoRegorafenib impurity A CRS

Datenbank-Bezeichner

CAS: 757251-39-1
PubChem CID: 46835219
DTXSID: DTXSID10676336
ChEBI: CHEBI:188516
EC Number: 692-721-8
Nikkaji: J3.555.584F

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 1,4
Polarare Oberfläche (TPSA): 77,2 Å²
H-Brücken-Donoren: 2
H-Brücken-Akzeptoren: 5
Frei drehbare Bindungen: 3
Schwere Atome: 19
Formalladung: 0
Komplexität: 316

Physikochemische Eigenschaften

Schmelzpunkt: 143 °C · 143 °C
Siedepunkt: 459.8 · 459.8±45.0 °C(Predicted)
Dichte: 1.305 · 1.305
Dampfdruck: 0 Pa · 0Pa at 20℃
storage temp.: Keep in dark place,Sealed in dry,Room Temperature
Löslichkeit: Chloroform (Slightly), DMSO (Sparingly), Methanol (Slightly)
Aggregatzustand: Solid
pka: 13.92 · 13.92±0.46(Predicted)
Farbe: Orange to Dark Red to Brown
Wasserlöslichkeit: 190 mg/L · 190mg/L at 20℃
Major Application: pharmaceutical (small molecule)
InChI: InChI=1S/C13H12FN3O2/c1-16-13(18)12-7-9(4-5-17-12)19-8-2-3-11(15)10(14)6-8/h2-7H,15H2,1H3,(H,16,18)
InChIKey: ZQHJPIPGBODVTG-UHFFFAOYSA-N
SMILES: C1(C(NC)=O)=NC=CC(OC2=CC=C(N)C(F)=C2)=C1
LogP: 1.3 at · 1.3 at 25℃

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

Warning

H302 (50%): Harmful if swallowed [Warning Acute toxicity, oral]；H315 (50%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (50%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H411 (50%): Toxic to aquatic life with long lasting effects [Hazardous to the aquatic environment, long-term hazard]

P264, P264+P265, P270, P273, P280, P301+P317, P302+P352, P305+P351+P338, P321, P330, P332+P317, P337+P317, P362+P364, P391, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 4 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.