2-bromo-N-(furan-2-ylmethyl)-3-methylbutanamide

• ChemBase ID: 254242
• Molecular Formular: C10H14BrNO2
• Molecular Mass: 260.12766
• Monoisotopic Mass: 259.02079069
• SMILES: C(=O)(NCc1occc1)C(Br)C(C)C
• Canonical SMILES: CC(C(C(=O)NCc1ccco1)Br)C
• InChI: InChI=1S/C10H14BrNO2/c1-7(2)9(11)10(13)12-6-8-4-3-5-14-8/h3-5,7,9H,6H2,1-2H3,(H,12,13)
• InChIKey: QMJZKMNLKRRENI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-N-(furan-2-ylmethyl)-3-methylbutanamide
• IUPAC Traditional name: 2-bromo-N-(furan-2-ylmethyl)-3-methylbutanamide
• Synonyms: 2-bromo-N-(furan-2-ylmethyl)-3-methylbutanamide

Database IDs

• MDL Number: MFCD09948181
• PubChem SID: 164310152
• PubChem CID: 24708553

CALCULATED PROPERTIES

• Acid pKa: 10.886068
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.1572044
• LogD (pH = 7.4): 2.1570804
• Log P: 2.157206
• Molar Refractivity: 57.5923 cm^3
• Polarizability: 22.252434 Å^3
• Polar Surface Area: 42.24 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 91 - 93°C
• Hydrophobicity(logP): 2.336

Product Information

• Purity: 95%