3-bromo-5-methyl-1,2-dihydro-1,6-naphthyridin-2-one

• ChemBase ID: 45190
• Molecular Formular: C9H7BrN2O
• Molecular Mass: 239.06868
• Monoisotopic Mass: 237.97417485
• SMILES: [nH]1c(=O)c(cc2c1ccnc2C)Br
• Canonical SMILES: O=c1[nH]c2ccnc(c2cc1Br)C
• InChI: InChI=1S/C9H7BrN2O/c1-5-6-4-7(10)9(13)12-8(6)2-3-11-5/h2-4H,1H3,(H,12,13)
• InChIKey: QGAALXRVYLRZQM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-5-methyl-1,2-dihydro-1,6-naphthyridin-2-one
• IUPAC Traditional name: 3-bromo-5-methyl-1H-1,6-naphthyridin-2-one
• Synonyms: 3-Bromo-5-methyl[1,6]naphthyridin-2(1H)-one

Database IDs

• CAS Number: 147293-25-2
• MDL Number: MFCD13193087
• PubChem SID: 162049953
• PubChem CID: 45588396

CALCULATED PROPERTIES

• Acid pKa: 12.474479
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.6603394
• LogD (pH = 7.4): 1.3132824
• Log P: 1.3363336
• Molar Refractivity: 55.3231 cm^3
• Polarizability: 19.819595 Å^3
• Polar Surface Area: 41.99 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 261 - 263 °C; 261-263°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; >97%