2-oxo-1,2-dihydro-1,8-naphthyridine-3-carboxylic acid

• ChemBase ID: 116806
• Molecular Formular: C9H6N2O3
• Molecular Mass: 190.15554
• Monoisotopic Mass: 190.03784206
• SMILES: c1(c(=O)[nH]c2c(c1)cccn2)C(=O)O
• Canonical SMILES: OC(=O)c1cc2cccnc2[nH]c1=O
• InChI: InChI=1S/C9H6N2O3/c12-8-6(9(13)14)4-5-2-1-3-10-7(5)11-8/h1-4H,(H,13,14)(H,10,11,12)
• InChIKey: BFVQMOCETIVORP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-oxo-1,2-dihydro-1,8-naphthyridine-3-carboxylic acid
• IUPAC Traditional name: 2-oxo-1H-1,8-naphthyridine-3-carboxylic acid
• Synonyms: 2-oxo-1,2-dihydro-1,8-naphthyridine-3-carboxylic acid; 2-OXO-1,2-DIHYDRO-[1,8]NAPHTHYRIDINE-3-CARBOXYLIC ACID

Database IDs

• CAS Number: 5175-14-4
• MDL Number: MFCD06659017
• PubChem SID: 162102360
• PubChem CID: 17750172

CALCULATED PROPERTIES

• Acid pKa: 2.4441469
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.7774464
• LogD (pH = 7.4): -2.8910117
• Log P: -0.6715887
• Molar Refractivity: 49.5101 cm^3
• Polarizability: 17.691086 Å^3
• Polar Surface Area: 79.29 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.531

Product Information

• Purity: 95+%; 98%