3-propyl-6-(pyridin-3-yl)-[1,2]oxazolo[5,4-b]pyridine-4-carboxylic acid

• ChemBase ID: 264422
• Molecular Formular: C15H13N3O3
• Molecular Mass: 283.28202
• Monoisotopic Mass: 283.09569129
• SMILES: c12c(c(cc(n1)c1cnccc1)C(=O)O)c(no2)CCC
• Canonical SMILES: CCCc1noc2c1c(cc(n2)c1cccnc1)C(=O)O
• InChI: InChI=1S/C15H13N3O3/c1-2-4-11-13-10(15(19)20)7-12(17-14(13)21-18-11)9-5-3-6-16-8-9/h3,5-8H,2,4H2,1H3,(H,19,20)
• InChIKey: ARCWXMTVQWLFGJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-propyl-6-(pyridin-3-yl)-[1,2]oxazolo[5,4-b]pyridine-4-carboxylic acid
• IUPAC Traditional name: 3-propyl-6-(pyridin-3-yl)-[1,2]oxazolo[5,4-b]pyridine-4-carboxylic acid
• Synonyms: 3-propyl-6-(pyridin-3-yl)pyrido[3,2-d][1,2]oxazole-4-carboxylic acid

Database IDs

• MDL Number: MFCD09731525
• PubChem SID: 164320332
• PubChem CID: 16784782

CALCULATED PROPERTIES

• Acid pKa: 3.403099
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.35500497
• LogD (pH = 7.4): -1.0815812
• Log P: 1.3589423
• Molar Refractivity: 75.3063 cm^3
• Polarizability: 30.110048 Å^3
• Polar Surface Area: 89.11 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 259 - 261°C
• Hydrophobicity(logP): 2.803

Product Information

• Purity: 95%