1,8-naphthyridine-2-carboxylic acid

• ChemBase ID: 10187
• Molecular Formular: C9H6N2O2
• Molecular Mass: 174.15614
• Monoisotopic Mass: 174.04292744
• SMILES: n1c2ncccc2ccc1C(=O)O
• Canonical SMILES: OC(=O)c1ccc2c(n1)nccc2
• InChI: InChI=1S/C9H6N2O2/c12-9(13)7-4-3-6-2-1-5-10-8(6)11-7/h1-5H,(H,12,13)
• InChIKey: SNLMOXFUCILIPL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,8-naphthyridine-2-carboxylic acid
• IUPAC Traditional name: 1,8-naphthyridine-2-carboxylic acid
• Synonyms: 1,8-Naphthyridine-2-carboxylic acid hydrobromide; 1,8-Naphthyridine-2-carboxylic acid

Database IDs

• CAS Number: 215523-34-5
• MDL Number: MFCD00202900
• PubChem SID: 160973494
• PubChem CID: 735156

CALCULATED PROPERTIES

• Acid pKa: 3.5487523
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.6644175
• LogD (pH = 7.4): -2.0790174
• Log P: 1.2816658
• Molar Refractivity: 46.2794 cm^3
• Polarizability: 17.717371 Å^3
• Polar Surface Area: 63.08 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 220°C(dec); 220(dec.)°C
• Partition Coefficient: 0.726

Safety Information

• Storage Warning: Harmful/Irritant
• TSCA Listed: false

Product Information

• Purity: 95+%
• Salt Data: HBr