ethyl 3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate

• ChemBase ID: 260156
• Molecular Formular: C11H12N2O3
• Molecular Mass: 220.22458
• Monoisotopic Mass: 220.08479225
• SMILES: c12c(onc2C)nc(cc1C(=O)OCC)C
• Canonical SMILES: CCOC(=O)c1cc(C)nc2c1c(C)no2
• InChI: InChI=1S/C11H12N2O3/c1-4-15-11(14)8-5-6(2)12-10-9(8)7(3)13-16-10/h5H,4H2,1-3H3
• InChIKey: ACYFRKRSUQADCD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate
• IUPAC Traditional name: ethyl 3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate
• Synonyms: ethyl 3,6-dimethylpyrido[3,2-d][1,2]oxazole-4-carboxylate

Database IDs

• MDL Number: MFCD12197134
• PubChem SID: 164316066
• PubChem CID: 45791510

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.1294826
• LogD (pH = 7.4): 1.1294839
• Log P: 1.1294839
• Molar Refractivity: 57.5803 cm^3
• Polarizability: 22.106728 Å^3
• Polar Surface Area: 65.22 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 64 - 66°C
• Hydrophobicity(logP): 1.932

Product Information

• Purity: 95%