4-oxo-4-{6H,7H,8H,9H-pyrido[2,3-b]1,6-naphthyridin-7-yl}butanoic acid

• ChemBase ID: 12324
• Molecular Formular: C15H15N3O3
• Molecular Mass: 285.2979
• Monoisotopic Mass: 285.11134136
• SMILES: C(=O)(CCC(=O)N1Cc2cc3c(nc2CC1)nccc3)O
• Canonical SMILES: OC(=O)CCC(=O)N1CCc2c(C1)cc1c(n2)nccc1
• InChI: InChI=1S/C15H15N3O3/c19-13(3-4-14(20)21)18-7-5-12-11(9-18)8-10-2-1-6-16-15(10)17-12/h1-2,6,8H,3-5,7,9H2,(H,20,21)
• InChIKey: RBEDQSQRUFHMKD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-oxo-4-{6H,7H,8H,9H-pyrido[2,3-b]1,6-naphthyridin-7-yl}butanoic acid
• IUPAC Traditional name: 4-oxo-4-{6H,8H,9H-pyrido[2,3-b]1,6-naphthyridin-7-yl}butanoic acid
• Synonyms: 4-(8,9-Dihydropyrido[2,3-b]-1,6-naphthyridin-7(6H)-yl)-4-oxobutanoic acid; 4-(8,9-Dihydropyrido[2,3-b][1,6]naphthydrin-7(6H)-yl)-4-oxobutanoic acid; 4-(7,8-Dihydro-5H-1,6,9-triazaanthracen-6-yl)-4-oxobutyric acid; 7-(3-Carboxypropanoyl)-6,7,8,9-tetrahydropyrido[2,3-b][1,6]naphthyridine; 4-(7,8-Dihydro-5H-1,6,9-triazaanthracen-6-yl)-4-oxobutanoic acid

Database IDs

• CAS Number: 389117-37-7
• MDL Number: MFCD00203038
• PubChem SID: 160975631
• PubChem CID: 2761112

CALCULATED PROPERTIES

• Acid pKa: 4.103109
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.109798
• LogD (pH = 7.4): -2.7959602
• Log P: 0.30109838
• Molar Refractivity: 75.8342 cm^3
• Polarizability: 29.272287 Å^3
• Polar Surface Area: 83.39 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 210-212°C

Safety Information

• Storage Warning: Irritant
• TSCA Listed: false