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

• ChemBase ID: 81211
• Molecular Formular: C7H9BrN2O2
• Molecular Mass: 233.06256
• Monoisotopic Mass: 231.98473954
• SMILES: n1c(cc(o1)C)NC(=O)CCBr
• Canonical SMILES: Cc1cc(no1)NC(=O)CCBr
• InChI: InChI=1S/C7H9BrN2O2/c1-5-4-6(10-12-5)9-7(11)2-3-8/h4H,2-3H2,1H3,(H,9,10,11)
• InChIKey: UEIYCKANAJVWSC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-N-(5-methyl-1,2-oxazol-3-yl)propanamide
• IUPAC Traditional name: 3-bromo-N-(5-methyl-1,2-oxazol-3-yl)propanamide
• Synonyms: 3-Bromo-N-(5-methylisoxazol-3-yl)propanamide

Database IDs

• MDL Number: MFCD01763613
• PubChem SID: 162068330
• PubChem CID: 2777064

CALCULATED PROPERTIES

• Acid pKa: 11.247218
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.3293712
• LogD (pH = 7.4): 1.3293136
• Log P: 1.3293723
• Molar Refractivity: 50.2623 cm^3
• Polarizability: 17.799213 Å^3
• Polar Surface Area: 55.13 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant