3-acetyl-1,2-dihydro-1,6-naphthyridin-2-one

• ChemBase ID: 10145
• Molecular Formular: C10H8N2O2
• Molecular Mass: 188.18272
• Monoisotopic Mass: 188.05857751
• SMILES: c1(c(=O)[nH]c2c(c1)cncc2)C(=O)C
• Canonical SMILES: CC(=O)c1cc2cnccc2[nH]c1=O
• InChI: InChI=1S/C10H8N2O2/c1-6(13)8-4-7-5-11-3-2-9(7)12-10(8)14/h2-5H,1H3,(H,12,14)
• InChIKey: KFVXSMTUTDPPFM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-acetyl-1,2-dihydro-1,6-naphthyridin-2-one
• IUPAC Traditional name: 3-acetyl-1H-1,6-naphthyridin-2-one
• Synonyms: 3-Acetyl-1,6-naphthyridin-2-(1H)-one

Database IDs

• CAS Number: 52816-63-4
• MDL Number: MFCD00202917
• PubChem SID: 160973452
• PubChem CID: 2735260

CALCULATED PROPERTIES

• Acid pKa: 12.537282
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.07960361
• LogD (pH = 7.4): 0.29253224
• Log P: 0.29633853
• Molar Refractivity: 52.7477 cm^3
• Polarizability: 19.02381 Å^3
• Polar Surface Area: 59.06 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: >300°C(dec); >300(dec.)°C

Safety Information

• Storage Warning: Irritant
• TSCA Listed: false