1-bromocyclobutane-1-carboxamide

• ChemBase ID: 247583
• Molecular Formular: C5H8BrNO
• Molecular Mass: 178.02712
• Monoisotopic Mass: 176.97892588
• SMILES: C(=O)(C1(Br)CCC1)N
• Canonical SMILES: NC(=O)C1(Br)CCC1
• InChI: InChI=1S/C5H8BrNO/c6-5(4(7)8)2-1-3-5/h1-3H2,(H2,7,8)
• InChIKey: NWTUHUOQBOFSPL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-bromocyclobutane-1-carboxamide
• IUPAC Traditional name: 1-bromocyclobutane-1-carboxamide
• Synonyms: 1-bromocyclobutane-1-carboxamide

Database IDs

• MDL Number: MFCD20695776
• PubChem SID: 164303493
• PubChem CID: 279722

CALCULATED PROPERTIES

• Acid pKa: 13.410081
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.8308311
• LogD (pH = 7.4): 0.83083147
• Log P: 0.8308311
• Molar Refractivity: 34.0546 cm^3
• Polarizability: 13.345668 Å^3
• Polar Surface Area: 43.09 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 150 - 152°C
• Hydrophobicity(logP): 0.672

Product Information

• Purity: 95%