tert-butyl N-(1,3-oxazol-4-yl)carbamate

• ChemBase ID: 235579
• Molecular Formular: C8H12N2O3
• Molecular Mass: 184.19248
• Monoisotopic Mass: 184.08479225
• SMILES: N(C(=O)OC(C)(C)C)c1ncoc1
• Canonical SMILES: O=C(Nc1ncoc1)OC(C)(C)C
• InChI: InChI=1S/C8H12N2O3/c1-8(2,3)13-7(11)10-6-4-12-5-9-6/h4-5H,1-3H3,(H,10,11)
• InChIKey: FHSAVSFTBFWLRS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-(1,3-oxazol-4-yl)carbamate
• IUPAC Traditional name: tert-butyl N-(1,3-oxazol-4-yl)carbamate
• Synonyms: tert-butyl N-(1,3-oxazol-4-yl)carbamate; tert-Butyl oxazol-4-ylcarbamate

Database IDs

• CAS Number: 1314931-66-2
• MDL Number: MFCD18533643
• PubChem SID: 164291489
• PubChem CID: 55295697

CALCULATED PROPERTIES

• Acid pKa: 12.428239
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4205557
• LogD (pH = 7.4): 1.420552
• Log P: 1.4205558
• Molar Refractivity: 47.3731 cm^3
• Polarizability: 17.503357 Å^3
• Polar Surface Area: 64.36 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 108 - 110°C
• Hydrophobicity(logP): 1.202

Product Information

• Purity: 95%; 95+%