1,6-naphthyridine-8-carboxylic acid

• ChemBase ID: 113999
• Molecular Formular: C9H6N2O2
• Molecular Mass: 174.15614
• Monoisotopic Mass: 174.04292744
• SMILES: c1(c2ncccc2cnc1)C(=O)O
• Canonical SMILES: OC(=O)c1cncc2c1nccc2
• InChI: InChI=1S/C9H6N2O2/c12-9(13)7-5-10-4-6-2-1-3-11-8(6)7/h1-5H,(H,12,13)
• InChIKey: WERVZPSGADOFEJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,6-naphthyridine-8-carboxylic acid
• IUPAC Traditional name: 1,6-naphthyridine-8-carboxylic acid
• Synonyms: 1,6-Naphthyridine-8-carboxylic acid

Database IDs

• CAS Number: 362606-19-7
• MDL Number: MFCD09863867
• PubChem SID: 162099020
• PubChem CID: 42064965

CALCULATED PROPERTIES

• Acid pKa: 3.87385
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.174636
• LogD (pH = 7.4): -2.7105467
• Log P: 0.2811543
• Molar Refractivity: 45.0786 cm^3
• Polarizability: 18.375553 Å^3
• Polar Surface Area: 63.08 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.549

Product Information

• Purity: 95+%