2-(1,6-naphthyridin-2-yl)benzoic acid

• ChemBase ID: 12331
• Molecular Formular: C15H10N2O2
• Molecular Mass: 250.2521
• Monoisotopic Mass: 250.07422757
• SMILES: C(=O)(c1c(cccc1)c1nc2c(cc1)cncc2)O
• Canonical SMILES: OC(=O)c1ccccc1c1ccc2c(n1)ccnc2
• InChI: InChI=1S/C15H10N2O2/c18-15(19)12-4-2-1-3-11(12)14-6-5-10-9-16-8-7-13(10)17-14/h1-9H,(H,18,19)
• InChIKey: YGSRIJFKQRHUOK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1,6-naphthyridin-2-yl)benzoic acid
• IUPAC Traditional name: 2-(1,6-naphthyridin-2-yl)benzoic acid
• Synonyms: 2-(1,6-Naphthyridin-2-yl)benzoic acid

Database IDs

• CAS Number: 392233-76-0
• MDL Number: MFCD00203185
• PubChem SID: 160975638
• PubChem CID: 2761118

CALCULATED PROPERTIES

• Acid pKa: 3.3463628
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.6371668
• LogD (pH = 7.4): -0.7576736
• Log P: 1.6809845
• Molar Refractivity: 69.8428 cm^3
• Polarizability: 29.37273 Å^3
• Polar Surface Area: 63.08 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 175-185°C(dec)

Safety Information

• TSCA Listed: false