1-{1H,2H,3H,4H-pyrido[4,3-b]1,6-naphthyridin-2-yl}ethan-1-one

• ChemBase ID: 88227
• Molecular Formular: C13H13N3O
• Molecular Mass: 227.26182
• Monoisotopic Mass: 227.10586205
• SMILES: n1c2ccncc2cc2c1CCN(C2)C(=O)C
• Canonical SMILES: CC(=O)N1CCc2c(C1)cc1c(n2)ccnc1
• InChI: InChI=1S/C13H13N3O/c1-9(17)16-5-3-13-11(8-16)6-10-7-14-4-2-12(10)15-13/h2,4,6-7H,3,5,8H2,1H3
• InChIKey: HEDZASSWOOAYDV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{1H,2H,3H,4H-pyrido[4,3-b]1,6-naphthyridin-2-yl}ethan-1-one
• IUPAC Traditional name: 1-{1H,3H,4H-pyrido[4,3-b]1,6-naphthyridin-2-yl}ethanone
• Synonyms: 2-Acetyl-1,2,3,4-tetrahydropyrido[4,3-b][1,6]naphthyridine

Database IDs

• MDL Number: MFCD00203192
• PubChem SID: 162075226
• PubChem CID: 5124151

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.13210441
• LogD (pH = 7.4): 0.15098386
• Log P: 0.15123108
• Molar Refractivity: 63.3681 cm^3
• Polarizability: 25.730223 Å^3
• Polar Surface Area: 46.09 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 167-170°C

Safety Information

• Storage Warning: Irritant