1-{6H,7H,8H,9H-pyrido[2,3-b]1,6-naphthyridin-7-yl}ethan-1-one

• ChemBase ID: 88238
• Molecular Formular: C13H13N3O
• Molecular Mass: 227.26182
• Monoisotopic Mass: 227.10586205
• SMILES: n1cccc2cc3c(nc12)CCN(C3)C(=O)C
• Canonical SMILES: CC(=O)N1CCc2c(C1)cc1c(n2)nccc1
• InChI: InChI=1S/C13H13N3O/c1-9(17)16-6-4-12-11(8-16)7-10-3-2-5-14-13(10)15-12/h2-3,5,7H,4,6,8H2,1H3
• InChIKey: PIJGNHSQUFBDMR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{6H,7H,8H,9H-pyrido[2,3-b]1,6-naphthyridin-7-yl}ethan-1-one
• IUPAC Traditional name: 1-{6H,8H,9H-pyrido[2,3-b]1,6-naphthyridin-7-yl}ethanone
• Synonyms: 2-Acetyl-1,2,3,4-tetrahydropyrido[4,3-b][1,8]naphthyridine

Database IDs

• MDL Number: MFCD00203039
• PubChem SID: 162075227
• PubChem CID: 4139529

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.47623193
• LogD (pH = 7.4): 0.4762356
• Log P: 0.47623563
• Molar Refractivity: 64.9409 cm^3
• Polarizability: 25.054054 Å^3
• Polar Surface Area: 46.09 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant