2-bromo-N-(3-tert-butyl-1,2-oxazol-5-yl)acetamide

• ChemBase ID: 236317
• Molecular Formular: C9H13BrN2O2
• Molecular Mass: 261.11572
• Monoisotopic Mass: 260.01603967
• SMILES: c1c(onc1C(C)(C)C)NC(=O)CBr
• Canonical SMILES: BrCC(=O)Nc1onc(c1)C(C)(C)C
• InChI: InChI=1S/C9H13BrN2O2/c1-9(2,3)6-4-8(14-12-6)11-7(13)5-10/h4H,5H2,1-3H3,(H,11,13)
• InChIKey: KTQOPAUOBHJHTQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-N-(3-tert-butyl-1,2-oxazol-5-yl)acetamide
• IUPAC Traditional name: 2-bromo-N-(3-tert-butyl-1,2-oxazol-5-yl)acetamide
• Synonyms: 2-bromo-N-(3-tert-butyl-1,2-oxazol-5-yl)acetamide

Database IDs

• MDL Number: MFCD18855711
• PubChem SID: 164292227
• PubChem CID: 13362974

CALCULATED PROPERTIES

• Acid pKa: 9.05653
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.318421
• LogD (pH = 7.4): 2.3095417
• Log P: 2.3185382
• Molar Refractivity: 57.6469 cm^3
• Polarizability: 21.38489 Å^3
• Polar Surface Area: 55.13 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 139 - 141°C
• Hydrophobicity(logP): 2.294

Product Information

• Purity: 95%