3-(3-bromo-1,2-oxazol-5-yl)propanamide

• ChemBase ID: 60283
• Molecular Formular: C6H7BrN2O2
• Molecular Mass: 219.03598
• Monoisotopic Mass: 217.96908947
• SMILES: n1c(cc(o1)CCC(=O)N)Br
• Canonical SMILES: NC(=O)CCc1cc(no1)Br
• InChI: InChI=1S/C6H7BrN2O2/c7-5-3-4(11-9-5)1-2-6(8)10/h3H,1-2H2,(H2,8,10)
• InChIKey: GCVBGZNEHSVFDZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-bromo-1,2-oxazol-5-yl)propanamide
• IUPAC Traditional name: 3-(3-bromo-1,2-oxazol-5-yl)propanamide
• Synonyms: 3-(3-Bromoisoxazol-5-yl)propanamide

Database IDs

• MDL Number: MFCD19103330
• PubChem SID: 162026024
• PubChem CID: 53216203

CALCULATED PROPERTIES

• Acid pKa: 14.020233
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.35153377
• LogD (pH = 7.4): 0.35153395
• Log P: 0.35153386
• Molar Refractivity: 43.7273 cm^3
• Polarizability: 16.234167 Å^3
• Polar Surface Area: 69.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false