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

• ChemBase ID: 252592
• Molecular Formular: C9H13BrN2O2
• Molecular Mass: 261.11572
• Monoisotopic Mass: 260.01603967
• SMILES: c1(noc(c1)C)NC(=O)C(Br)CCC
• Canonical SMILES: CCCC(C(=O)Nc1noc(c1)C)Br
• InChI: InChI=1S/C9H13BrN2O2/c1-3-4-7(10)9(13)11-8-5-6(2)14-12-8/h5,7H,3-4H2,1-2H3,(H,11,12,13)
• InChIKey: PQFMOZKUOJDYOS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08444420
• PubChem SID: 164308502
• PubChem CID: 16227315

CALCULATED PROPERTIES

• Acid pKa: 11.06657
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.6282134
• LogD (pH = 7.4): 2.628126
• Log P: 2.6282148
• Molar Refractivity: 59.1818 cm^3
• Polarizability: 21.388374 Å^3
• Polar Surface Area: 55.13 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.554

Product Information

• Purity: 95%