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

• ChemBase ID: 72413
• Molecular Formular: C8H11BrN2O2
• Molecular Mass: 247.08914
• Monoisotopic Mass: 246.0003896
• SMILES: c1(noc(c1)C)NC(=O)C(Br)CC
• Canonical SMILES: CCC(C(=O)Nc1noc(c1)C)Br
• InChI: InChI=1S/C8H11BrN2O2/c1-3-6(9)8(12)10-7-4-5(2)13-11-7/h4,6H,3H2,1-2H3,(H,10,11,12)
• InChIKey: XJVMTBXUJAQJKS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD07852047
• PubChem SID: 162037373
• PubChem CID: 16227038

CALCULATED PROPERTIES

• Acid pKa: 11.066691
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.1836448
• LogD (pH = 7.4): 2.1835573
• Log P: 2.1836462
• Molar Refractivity: 54.5808 cm^3
• Polarizability: 19.593094 Å^3
• Polar Surface Area: 55.13 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 103 - 105°C
• Hydrophobicity(logP): 2.025

Safety Information

• Storage Warning: IRRITANT

Product Information

• Purity: 95%