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

• ChemBase ID: 252594
• Molecular Formular: C10H15BrN2O2
• Molecular Mass: 275.1423
• Monoisotopic Mass: 274.03168973
• SMILES: c1(noc(c1)C)NC(=O)C(Br)CCCC
• Canonical SMILES: CCCCC(C(=O)Nc1noc(c1)C)Br
• InChI: InChI=1S/C10H15BrN2O2/c1-3-4-5-8(11)10(14)12-9-6-7(2)15-13-9/h6,8H,3-5H2,1-2H3,(H,12,13,14)
• InChIKey: UVJJWPPGTSWCSZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08444422
• PubChem SID: 164308504
• PubChem CID: 16227317

CALCULATED PROPERTIES

• Acid pKa: 11.066568
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.072782
• LogD (pH = 7.4): 3.0726945
• Log P: 3.0727835
• Molar Refractivity: 63.7828 cm^3
• Polarizability: 23.189564 Å^3
• Polar Surface Area: 55.13 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 84 - 86°C
• Hydrophobicity(logP): 3.083

Product Information

• Purity: 95%