3-tert-butyl-[1,2]oxazolo[5,4-b]pyridine-5-carboxylic acid

• ChemBase ID: 262434
• Molecular Formular: C11H12N2O3
• Molecular Mass: 220.22458
• Monoisotopic Mass: 220.08479225
• SMILES: c12c(noc1ncc(c2)C(=O)O)C(C)(C)C
• Canonical SMILES: OC(=O)c1cnc2c(c1)c(no2)C(C)(C)C
• InChI: InChI=1S/C11H12N2O3/c1-11(2,3)8-7-4-6(10(14)15)5-12-9(7)16-13-8/h4-5H,1-3H3,(H,14,15)
• InChIKey: KFDBNPDVIQMHPC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-tert-butyl-[1,2]oxazolo[5,4-b]pyridine-5-carboxylic acid
• IUPAC Traditional name: 3-tert-butyl-[1,2]oxazolo[5,4-b]pyridine-5-carboxylic acid
• Synonyms: 3-tert-butylpyrido[3,2-d][1,2]oxazole-5-carboxylic acid

Database IDs

• MDL Number: MFCD09736290
• PubChem SID: 164318344
• PubChem CID: 16789523

CALCULATED PROPERTIES

• Acid pKa: 3.6911826
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.28755352
• LogD (pH = 7.4): -1.2140843
• Log P: 2.0949483
• Molar Refractivity: 57.1735 cm^3
• Polarizability: 21.932848 Å^3
• Polar Surface Area: 76.22 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 207 - 209°C
• Hydrophobicity(logP): 2.412

Product Information

• Purity: 95%