tert-butyl N-(4-formyl-1,3-oxazol-2-yl)carbamate

• ChemBase ID: 813746
• Molecular Formular: C9H12N2O4
• Molecular Mass: 212.20258
• Monoisotopic Mass: 212.07970687
• SMILES: N(C(=O)OC(C)(C)C)c1occ(n1)C=O
• Canonical SMILES: O=Cc1coc(n1)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C9H12N2O4/c1-9(2,3)15-8(13)11-7-10-6(4-12)5-14-7/h4-5H,1-3H3,(H,10,11,13)
• InChIKey: DTBAXVGCDQDCFQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-(4-formyl-1,3-oxazol-2-yl)carbamate
• IUPAC Traditional name: tert-butyl N-(4-formyl-1,3-oxazol-2-yl)carbamate
• Synonyms: tert-butyl 4-formyloxazol-2-ylcarbamate

Database IDs

• CAS Number: 1060816-37-6

CALCULATED PROPERTIES

• Acid pKa: 11.593025
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.8973935
• LogD (pH = 7.4): 1.8973674
• Log P: 1.8973938
• Molar Refractivity: 52.7317 cm^3
• Polarizability: 19.468582 Å^3
• Polar Surface Area: 81.43 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%