4-oxo-4-{1H,2H,3H,4H-pyrido[4,3-b]1,6-naphthyridin-2-yl}butanoic acid

• ChemBase ID: 12332
• Molecular Formular: C15H15N3O3
• Molecular Mass: 285.2979
• Monoisotopic Mass: 285.11134136
• SMILES: C(=O)(CCC(=O)N1Cc2cc3c(nc2CC1)ccnc3)O
• Canonical SMILES: OC(=O)CCC(=O)N1CCc2c(C1)cc1c(n2)ccnc1
• InChI: InChI=1S/C15H15N3O3/c19-14(1-2-15(20)21)18-6-4-13-11(9-18)7-10-8-16-5-3-12(10)17-13/h3,5,7-8H,1-2,4,6,9H2,(H,20,21)
• InChIKey: DSNBWMMEKUJJHZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-oxo-4-{1H,2H,3H,4H-pyrido[4,3-b]1,6-naphthyridin-2-yl}butanoic acid
• IUPAC Traditional name: 4-oxo-4-{1H,3H,4H-pyrido[4,3-b]1,6-naphthyridin-2-yl}butanoic acid
• Synonyms: 4-(3,4-Dihydropyrido[4,3-b]-1,6-naphthyridin-2(1H)-yl)-4-oxobutanoic acid; 4-(3,4-Dihydropyrido[4,3-b]-1,6-naphthydrin-2(1H)-yl)-4-oxobutanoic acid

Database IDs

• CAS Number: 392233-82-8
• MDL Number: MFCD00203194
• PubChem SID: 160975639
• PubChem CID: 2761119

CALCULATED PROPERTIES

• Acid pKa: 3.829523
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.4556916
• LogD (pH = 7.4): -3.122752
• Log P: -0.61968803
• Molar Refractivity: 74.2614 cm^3
• Polarizability: 29.925253 Å^3
• Polar Surface Area: 83.39 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 221-224°C

Safety Information

• Storage Warning: Irritant
• TSCA Listed: false