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

• ChemBase ID: 252193
• Molecular Formular: C9H13BrN2O2
• Molecular Mass: 261.11572
• Monoisotopic Mass: 260.01603967
• SMILES: c1(noc(c1)C)NC(=O)C(Br)C(C)C
• Canonical SMILES: CC(C(C(=O)Nc1noc(c1)C)Br)C
• InChI: InChI=1S/C9H13BrN2O2/c1-5(2)8(10)9(13)11-7-4-6(3)14-12-7/h4-5,8H,1-3H3,(H,11,12,13)
• InChIKey: NNQQBGKWQHWOSY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08444226
• PubChem SID: 164308103
• PubChem CID: 16227117

CALCULATED PROPERTIES

• Acid pKa: 11.063355
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.5486176
• LogD (pH = 7.4): 2.5485294
• Log P: 2.548619
• Molar Refractivity: 59.0524 cm^3
• Polarizability: 21.388502 Å^3
• Polar Surface Area: 55.13 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 96 - 98°C
• Hydrophobicity(logP): 2.424

Product Information

• Purity: 95%