6-Bromo-3,4-dihydro-1,8-naphthyridin-2(1H)-one

HCID 11096325

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Grundinformationen

CAS: 129686-16-4
Standard-SMILES: O=C1CCc2cc(Br)cnc2N1
InChIKey: VJEOGGNIBLORIJ-UHFFFAOYSA-N
Summenformel: C8H7BrN2O
Durchschnittliche Molmasse: 227,06 g/mol
Monoisotopische Masse: 225,97417494

Namen und Bezeichner

Bevorzugter Name: 6-Bromo-3,4-dihydro-1,8-naphthyridin-2(1H)-one
IUPAC: 6-bromo-3,4-dihydro-1H-1,8-naphthyridin-2-one
Englischer Name: 6-Bromo-3,4-dihydro-1H-[1,8]naphthyridin-2-one
Summenformel: C8H7BrN2O
Molmasse: 227.06

Namen und Synonyme

6-bromo-3,4-dihydro-1,8-naphthyridin-2(1H)-oneRefChem:540823812-616-4129686-16-46-Bromo-3,4-dihydro-1H-[1,8]naphthyridin-2-one6-bromo-3,4-dihydro-1H-1,8-naphthyridin-2-one1,8-Naphthyridin-2(1H)-one, 6-bromo-3,4-dihydro-MFCD056640276-bromo-1,2,3,4-tetrahydro-1,8-naphthyridin-2-one6-bromo-4,8-dihydro-3H-1,8-naphthyridin-2-oneSCHEMBL725492SCHEMBL29799872

Weitere Namen anzeigen

4-dihydro-1H-[18]naphthyridin-2-one6-Bromo-3,4-dihydro-1H-1,8phthyridin-2-one6-Bromo-3,4-dihydro-1H-[1,8]naphthyrid-2-one6-Bromo-3,4-dihydro-1,8-naphthyridin-2(1H)-on6-bioMo-3,4-dihydro-1H-[1,8]naphthyridin-2-one6-bromo-3,4-dihydro-1,8-naphthyridin-2(8H)-one

DTXSID10455087VJEOGGNIBLORIJ-UHFFFAOYSA-NCX1037AKOS015834745AB22237CS-W019255FS-2797AC-37568

Datenbank-Bezeichner

CAS: 129686-16-4
PubChem CID: 11096325
DTXSID: DTXSID10455087
EC Number: 812-616-4
Nikkaji: J3.193.362E

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 1
Polarare Oberfläche (TPSA): 42 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 2
Frei drehbare Bindungen: 0
Schwere Atome: 12
Formalladung: 0
Komplexität: 197

Physikochemische Eigenschaften

Schmelzpunkt: 265 · 265-267°C
Siedepunkt: 300.9 · 300.9±52.0 °C(Predicted)
Dichte: 1.83 · 1.83±0.1 g/cm3(Predicted)
storage temp.: Inert atmosphere,Room Temperature
Löslichkeit: DMSO
Aggregatzustand: Solid
pka: 2.69 · 2.69±0.20(Predicted)
Farbe: Off- White to Yellow
InChI: InChI=1S/C8H7BrN2O/c9-6-3-5-1-2-7(12)11-8(5)10-4-6/h3-4H,1-2H2,(H,10,11,12)
InChIKey: VJEOGGNIBLORIJ-UHFFFAOYSA-N
SMILES: N1C2C(=CC(Br)=CN=2)CCC1=O

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

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, P317, 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 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.