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

• ChemBase ID: 278415
• Molecular Formular: C15H18N2O3
• Molecular Mass: 274.31502
• Monoisotopic Mass: 274.13174245
• SMILES: c12c(nc(cc1C(=O)OCC)C1CC1)onc2C(C)C
• Canonical SMILES: CCOC(=O)c1cc(nc2c1c(no2)C(C)C)C1CC1
• InChI: InChI=1S/C15H18N2O3/c1-4-19-15(18)10-7-11(9-5-6-9)16-14-12(10)13(8(2)3)17-20-14/h7-9H,4-6H2,1-3H3
• InChIKey: IRQKHHQALFVDRF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD19982569
• PubChem SID: 164334325
• PubChem CID: 53534955

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.1528015
• LogD (pH = 7.4): 3.1528022
• Log P: 3.1528022
• Molar Refractivity: 74.1809 cm^3
• Polarizability: 28.723206 Å^3
• Polar Surface Area: 65.22 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 48 - 50°C
• Hydrophobicity(logP): 3.304

Product Information

• Purity: 95%