1,8-naphthyridine-4-carboxylic acid

• ChemBase ID: 113982
• Molecular Formular: C9H6N2O2
• Molecular Mass: 174.15614
• Monoisotopic Mass: 174.04292744
• SMILES: c1(C(=O)O)c2c(ncc1)nccc2
• Canonical SMILES: OC(=O)c1ccnc2c1cccn2
• InChI: InChI=1S/C9H6N2O2/c12-9(13)7-3-5-11-8-6(7)2-1-4-10-8/h1-5H,(H,12,13)
• InChIKey: OHLKQPVOQXXCDW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,8-naphthyridine-4-carboxylic acid
• IUPAC Traditional name: 1,8-naphthyridine-4-carboxylic acid
• Synonyms: [1,8]Naphthyridine-4-carboxylic acid; 1,8-NAPHTHYRIDINE-4-CARBOXYLIC ACID

Database IDs

• CAS Number: 99066-71-4
• MDL Number: MFCD05664461
• PubChem SID: 162100537
• PubChem CID: 818252

CALCULATED PROPERTIES

• Acid pKa: 3.5252905
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.0717378
• LogD (pH = 7.4): -2.4719276
• Log P: 0.8958155
• Molar Refractivity: 46.6514 cm^3
• Polarizability: 17.715221 Å^3
• Polar Surface Area: 63.08 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.763

Product Information

• Purity: 95+%; 98%