4-hydroxy-1,5-naphthyridine-3-carboxylic acid

• ChemBase ID: 796087
• Molecular Formular: C9H6N2O3
• Molecular Mass: 190.15554
• Monoisotopic Mass: 190.03784206
• SMILES: c1(cnc2cccnc2c1O)C(=O)O
• Canonical SMILES: OC(=O)c1cnc2c(c1O)nccc2
• InChI: InChI=1S/C9H6N2O3/c12-8-5(9(13)14)4-11-6-2-1-3-10-7(6)8/h1-4H,(H,11,12)(H,13,14)
• InChIKey: LODIKMSUDZMCFF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-hydroxy-1,5-naphthyridine-3-carboxylic acid
• IUPAC Traditional name: 4-hydroxy-1,5-naphthyridine-3-carboxylic acid
• Synonyms: 4-hydroxy-1,5-naphthyridine-3-carboxylic acid

Database IDs

• CAS Number: 4901-93-3,53512-10-0

CALCULATED PROPERTIES

• Acid pKa: 3.4512208
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.75680315
• LogD (pH = 7.4): -2.0922403
• Log P: 1.1139855
• Molar Refractivity: 46.6875 cm^3
• Polarizability: 19.001236 Å^3
• Polar Surface Area: 83.31 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%