2-bromo-3-methyl-N-(oxolan-2-ylmethyl)butanamide

• ChemBase ID: 254245
• Molecular Formular: C10H18BrNO2
• Molecular Mass: 264.15942
• Monoisotopic Mass: 263.05209082
• SMILES: C(=O)(NCC1OCCC1)C(Br)C(C)C
• Canonical SMILES: CC(C(C(=O)NCC1CCCO1)Br)C
• InChI: InChI=1S/C10H18BrNO2/c1-7(2)9(11)10(13)12-6-8-4-3-5-14-8/h7-9H,3-6H2,1-2H3,(H,12,13)
• InChIKey: DIPVCGGDURKSDT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-3-methyl-N-(oxolan-2-ylmethyl)butanamide
• IUPAC Traditional name: 2-bromo-3-methyl-N-(oxolan-2-ylmethyl)butanamide
• Synonyms: 2-bromo-3-methyl-N-(oxolan-2-ylmethyl)butanamide

Database IDs

• MDL Number: MFCD09936984
• PubChem SID: 164310155
• PubChem CID: 24698182

CALCULATED PROPERTIES

• Lipinski's Rule of Five: true
• Acid pKa: 13.280333
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.7910753
• LogD (pH = 7.4): 1.7910748
• Log P: 1.7910753
• Molar Refractivity: 58.8435 cm^3
• Polarizability: 23.114748 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 4

PROPERTIES

Physical Property

• Melting Point: 53 - 55°C
• Hydrophobicity(logP): 1.98

Product Information

• Purity: 95%