methyl 5-amino-2-tert-butyl-1,3-oxazole-4-carboxylate

• ChemBase ID: 238492
• Molecular Formular: C9H14N2O3
• Molecular Mass: 198.21906
• Monoisotopic Mass: 198.10044232
• SMILES: c1(nc(oc1N)C(C)(C)C)C(=O)OC
• Canonical SMILES: COC(=O)c1nc(oc1N)C(C)(C)C
• InChI: InChI=1S/C9H14N2O3/c1-9(2,3)8-11-5(6(10)14-8)7(12)13-4/h10H2,1-4H3
• InChIKey: BBQROSVZQMOLBX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-amino-2-tert-butyl-1,3-oxazole-4-carboxylate
• IUPAC Traditional name: methyl 5-amino-2-tert-butyl-1,3-oxazole-4-carboxylate
• Synonyms: methyl 5-amino-2-tert-butyl-1,3-oxazole-4-carboxylate

Database IDs

• MDL Number: MFCD20726958
• PubChem SID: 164294402
• PubChem CID: 45089441

CALCULATED PROPERTIES

• Acid pKa: 14.225285
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.9374303
• LogD (pH = 7.4): 1.9374306
• Log P: 1.9374307
• Molar Refractivity: 50.5175 cm^3
• Polarizability: 19.250671 Å^3
• Polar Surface Area: 78.35 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.613

Product Information

• Purity: 95%