1,7-naphthyridine-5-carboxylic acid

• ChemBase ID: 113996
• Molecular Formular: C9H6N2O2
• Molecular Mass: 174.15614
• Monoisotopic Mass: 174.04292744
• SMILES: c1(C(=O)O)c2c(nccc2)cnc1
• Canonical SMILES: OC(=O)c1cncc2c1cccn2
• InChI: InChI=1S/C9H6N2O2/c12-9(13)7-4-10-5-8-6(7)2-1-3-11-8/h1-5H,(H,12,13)
• InChIKey: STZQRNFPHRFHLF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,7-naphthyridine-5-carboxylic acid
• IUPAC Traditional name: 1,7-naphthyridine-5-carboxylic acid
• Synonyms: 1,7-Naphthyridine-5-carboxylic acid

Database IDs

• MDL Number: MFCD09863863
• PubChem SID: 162100170
• PubChem CID: 42281369

CALCULATED PROPERTIES

• Acid pKa: 3.7036686
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.2778163
• LogD (pH = 7.4): -2.7544177
• Log P: 0.34260577
• Molar Refractivity: 45.0786 cm^3
• Polarizability: 18.375235 Å^3
• Polar Surface Area: 63.08 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.74453

Product Information

• Purity: 95+%