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

• ChemBase ID: 264556
• Molecular Formular: C15H11N3O3
• Molecular Mass: 281.26614
• Monoisotopic Mass: 281.08004123
• SMILES: c12c(nc(cc1C(=O)O)c1ccncc1)onc2C1CC1
• Canonical SMILES: OC(=O)c1cc(nc2c1c(no2)C1CC1)c1ccncc1
• InChI: InChI=1S/C15H11N3O3/c19-15(20)10-7-11(8-3-5-16-6-4-8)17-14-12(10)13(18-21-14)9-1-2-9/h3-7,9H,1-2H2,(H,19,20)
• InChIKey: BZWDUTKJXNZSQX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09739793
• PubChem SID: 164320466
• PubChem CID: 16792987

CALCULATED PROPERTIES

• Acid pKa: 3.3102276
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.046216875
• LogD (pH = 7.4): -1.4623444
• Log P: 1.049917
• Molar Refractivity: 73.4776 cm^3
• Polarizability: 29.382406 Å^3
• Polar Surface Area: 89.11 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 297 - 299°C
• Hydrophobicity(logP): 2.189

Product Information

• Purity: 95%