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

• ChemBase ID: 264423
• Molecular Formular: C15H11N3O3
• Molecular Mass: 281.26614
• Monoisotopic Mass: 281.08004123
• SMILES: c12c(nc(cc1C(=O)O)c1cnccc1)onc2C1CC1
• Canonical SMILES: OC(=O)c1cc(nc2c1c(no2)C1CC1)c1cccnc1
• InChI: InChI=1S/C15H11N3O3/c19-15(20)10-6-11(9-2-1-5-16-7-9)17-14-12(10)13(18-21-14)8-3-4-8/h1-2,5-8H,3-4H2,(H,19,20)
• InChIKey: FPHXISOQGAJFQA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09741403
• PubChem SID: 164320333
• PubChem CID: 16794577

CALCULATED PROPERTIES

• Acid pKa: 3.4021807
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.011054698
• LogD (pH = 7.4): -1.4471731
• Log P: 0.99322116
• Molar Refractivity: 73.4776 cm^3
• Polarizability: 29.384504 Å^3
• Polar Surface Area: 89.11 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.189

Product Information

• Purity: 95%