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

• ChemBase ID: 264529
• Molecular Formular: C15H13N3O3
• Molecular Mass: 283.28202
• Monoisotopic Mass: 283.09569129
• SMILES: c12c(c(cc(n1)c1ccncc1)C(=O)O)c(no2)CCC
• Canonical SMILES: CCCc1noc2c1c(cc(n2)c1ccncc1)C(=O)O
• InChI: InChI=1S/C15H13N3O3/c1-2-3-11-13-10(15(19)20)8-12(17-14(13)21-18-11)9-4-6-16-7-5-9/h4-8H,2-3H2,1H3,(H,19,20)
• InChIKey: NRGZSVHPHHWENL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09733779
• PubChem SID: 164320439
• PubChem CID: 16787021

CALCULATED PROPERTIES

• Acid pKa: 3.3114803
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.32016543
• LogD (pH = 7.4): -1.0966415
• Log P: 1.4152328
• Molar Refractivity: 75.3063 cm^3
• Polarizability: 30.107937 Å^3
• Polar Surface Area: 89.11 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 224 - 226°C
• Hydrophobicity(logP): 2.803

Product Information

• Purity: 95%