1,5-naphthyridine-4-carboxylic acid

• ChemBase ID: 114004
• Molecular Formular: C9H6N2O2
• Molecular Mass: 174.15614
• Monoisotopic Mass: 174.04292744
• SMILES: c1(c2ncccc2ncc1)C(=O)O
• Canonical SMILES: OC(=O)c1ccnc2c1nccc2
• InChI: InChI=1S/C9H6N2O2/c12-9(13)6-3-5-10-7-2-1-4-11-8(6)7/h1-5H,(H,12,13)
• InChIKey: HQMKWWYYKCFZJF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 79426-14-5
• MDL Number: MFCD16652616
• PubChem SID: 162098870
• PubChem CID: 12705287

CALCULATED PROPERTIES

• Acid pKa: 3.6392326
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.91055554
• LogD (pH = 7.4): -2.37593
• Log P: 0.83778876
• Molar Refractivity: 44.7066 cm^3
• Polarizability: 18.378035 Å^3
• Polar Surface Area: 63.08 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.95853

Product Information

• Purity: 95+%