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

• ChemBase ID: 61551
• Molecular Formular: C15H12N2O3
• Molecular Mass: 268.26738
• Monoisotopic Mass: 268.08479225
• SMILES: n1c(c2c(C(=O)O)cccc2)ccc2c1ccnc2.O
• Canonical SMILES: OC(=O)c1ccccc1c1ccc2c(n1)ccnc2.O
• InChI: InChI=1S/C15H10N2O2.H2O/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);1H2
• InChIKey: WGOXGTNPJFVPMJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 392233-76-0
• MDL Number: MFCD08445563
• PubChem SID: 162027292
• PubChem CID: 20849943

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(dec.)°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false