1,8-naphthyridine-3-carboxylic acid

• ChemBase ID: 811442
• Molecular Formular: C9H6N2O2
• Molecular Mass: 174.15614
• Monoisotopic Mass: 174.04292744
• SMILES: c1(cnc2ncccc2c1)C(=O)O
• Canonical SMILES: OC(=O)c1cnc2c(c1)cccn2
• InChI: InChI=1S/C9H6N2O2/c12-9(13)7-4-6-2-1-3-10-8(6)11-5-7/h1-5H,(H,12,13)
• InChIKey: CGXLVFZJJOXEDF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,8-naphthyridine-3-carboxylic acid
• IUPAC Traditional name: 1,8-naphthyridine-3-carboxylic acid
• Synonyms: 1,8-NAPHTHYRIDINE-3-CARBOXYLIC ACID

Database IDs

• CAS Number: 104866-53-7

CALCULATED PROPERTIES

• Acid pKa: 3.7047207
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.89860225
• LogD (pH = 7.4): -2.407821
• Log P: 0.8958155
• Molar Refractivity: 46.6514 cm^3
• Polarizability: 17.712246 Å^3
• Polar Surface Area: 63.08 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%