1,6-naphthyridine-2-carboxylic acid

• ChemBase ID: 10188
• Molecular Formular: C9H6N2O2
• Molecular Mass: 174.15614
• Monoisotopic Mass: 174.04292744
• SMILES: n1ccc2c(c1)ccc(n2)C(=O)O
• Canonical SMILES: OC(=O)c1ccc2c(n1)ccnc2
• InChI: InChI=1S/C9H6N2O2/c12-9(13)8-2-1-6-5-10-4-3-7(6)11-8/h1-5H,(H,12,13)
• InChIKey: OZZMWXQJCJUCEJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,6-naphthyridine-2-carboxylic acid
• IUPAC Traditional name: 1,6-naphthyridine-2-carboxylic acid
• Synonyms: 1,6-Naphthyridine-2-carboxylic acid

Database IDs

• CAS Number: 197507-59-8
• MDL Number: MFCD00202908
• PubChem SID: 160973495
• PubChem CID: 735908

CALCULATED PROPERTIES

• Acid pKa: 3.4649162
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.85160047
• LogD (pH = 7.4): -2.3447428
• Log P: 0.14465483
• Molar Refractivity: 44.7066 cm^3
• Polarizability: 18.375347 Å^3
• Polar Surface Area: 63.08 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 270-274°C; 290°C(dec)

Safety Information

• Storage Warning: Irritant
• TSCA Listed: false

Product Information

• Purity: 95+%; 98%