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

• ChemBase ID: 258236
• Molecular Formular: C13H14N2O3
• Molecular Mass: 246.26186
• Monoisotopic Mass: 246.10044232
• SMILES: c12c(nc(cc1C(=O)O)C1CC1)onc2C(C)C
• Canonical SMILES: OC(=O)c1cc(nc2c1c(no2)C(C)C)C1CC1
• InChI: InChI=1S/C13H14N2O3/c1-6(2)11-10-8(13(16)17)5-9(7-3-4-7)14-12(10)18-15-11/h5-7H,3-4H2,1-2H3,(H,16,17)
• InChIKey: OSUYSRDLVHWIMU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-cyclopropyl-3-(propan-2-yl)-[1,2]oxazolo[5,4-b]pyridine-4-carboxylic acid
• IUPAC Traditional name: 6-cyclopropyl-3-isopropyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylic acid
• Synonyms: 6-cyclopropyl-3-isopropylisoxazolo[5,4-b]pyridine-4-carboxylic acid

Database IDs

• MDL Number: MFCD07423569
• PubChem SID: 164314146
• PubChem CID: 16443415

CALCULATED PROPERTIES

• Acid pKa: 3.4846494
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.4435889
• LogD (pH = 7.4): -0.929838
• Log P: 2.4501004
• Molar Refractivity: 64.6632 cm^3
• Polarizability: 24.808537 Å^3
• Polar Surface Area: 76.22 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 178 - 180°C
• Hydrophobicity(logP): 2.762

Product Information

• Purity: 95%