2-bromo-3-methylbutanamide

• ChemBase ID: 251424
• Molecular Formular: C5H10BrNO
• Molecular Mass: 180.043
• Monoisotopic Mass: 178.99457595
• SMILES: C(=O)(C(Br)C(C)C)N
• Canonical SMILES: BrC(C(=O)N)C(C)C
• InChI: InChI=1S/C5H10BrNO/c1-3(2)4(6)5(7)8/h3-4H,1-2H3,(H2,7,8)
• InChIKey: RQLZQHFUAKKMNC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-3-methylbutanamide
• IUPAC Traditional name: 2-bromo-3-methylbutanamide
• Synonyms: 2-bromo-3-methylbutanamide

Database IDs

• MDL Number: MFCD09940935
• PubChem SID: 164307334
• PubChem CID: 344884

CALCULATED PROPERTIES

• Acid pKa: 13.747618
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.1488103
• LogD (pH = 7.4): 1.1488104
• Log P: 1.1488103
• Molar Refractivity: 35.6921 cm^3
• Polarizability: 14.021608 Å^3
• Polar Surface Area: 43.09 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 131 - 133°C
• Hydrophobicity(logP): 1.096

Product Information

• Purity: 95%