1,7-naphthyridine-8-carboxylic acid

• ChemBase ID: 802786
• Molecular Formular: C9H6N2O2
• Molecular Mass: 174.15614
• Monoisotopic Mass: 174.04292744
• SMILES: c1cnc2c(nccc2c1)C(=O)O
• Canonical SMILES: OC(=O)c1nccc2c1nccc2
• InChI: InChI=1S/C9H6N2O2/c12-9(13)8-7-6(3-5-11-8)2-1-4-10-7/h1-5H,(H,12,13)
• InChIKey: ZCJYCEANCAHRKR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,7-naphthyridine-8-carboxylic acid
• IUPAC Traditional name: 1,7-naphthyridine-8-carboxylic acid
• Synonyms: 1,7-NAPHTHYRIDINE-8-CARBOXYLIC ACID

Database IDs

• CAS Number: 1060816-77-4

CALCULATED PROPERTIES

• Acid pKa: 3.5510144
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.2410791
• LogD (pH = 7.4): -2.472265
• Log P: 0.57164085
• Molar Refractivity: 44.7066 cm^3
• Polarizability: 18.382328 Å^3
• Polar Surface Area: 63.08 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%