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

• ChemBase ID: 804443
• Molecular Formular: C9H14N2O3
• Molecular Mass: 198.21906
• Monoisotopic Mass: 198.10044232
• SMILES: o1nc(c(c1N)C(=O)OC)C(C)(C)C
• Canonical SMILES: COC(=O)c1c(N)onc1C(C)(C)C
• InChI: InChI=1S/C9H14N2O3/c1-9(2,3)6-5(8(12)13-4)7(10)14-11-6/h10H2,1-4H3
• InChIKey: SKYQSWWRHSRHBJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-amino-3-tert-butyl-1,2-oxazole-4-carboxylate
• IUPAC Traditional name: methyl 5-amino-3-tert-butyl-1,2-oxazole-4-carboxylate
• Synonyms: METHYL 3-TERT-BUTYL-5-AMINOISOXAZOLE-4-CARBOXYLATE

Database IDs

• CAS Number: 23286-45-5

CALCULATED PROPERTIES

• Acid pKa: 13.204103
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.182502
• LogD (pH = 7.4): 2.1825387
• Log P: 2.18254
• Molar Refractivity: 51.7729 cm^3
• Polarizability: 19.244337 Å^3
• Polar Surface Area: 78.35 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%