N-(5-bromo-2-methoxyphenyl)cyclobutanecarboxamide

• ChemBase ID: 236747
• Molecular Formular: C12H14BrNO2
• Molecular Mass: 284.14906
• Monoisotopic Mass: 283.02079069
• SMILES: C(=O)(Nc1cc(ccc1OC)Br)C1CCC1
• Canonical SMILES: COc1ccc(cc1NC(=O)C1CCC1)Br
• InChI: InChI=1S/C12H14BrNO2/c1-16-11-6-5-9(13)7-10(11)14-12(15)8-3-2-4-8/h5-8H,2-4H2,1H3,(H,14,15)
• InChIKey: MJIZBNPQJHXRQJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(5-bromo-2-methoxyphenyl)cyclobutanecarboxamide
• IUPAC Traditional name: N-(5-bromo-2-methoxyphenyl)cyclobutanecarboxamide
• Synonyms: N-(5-bromo-2-methoxyphenyl)cyclobutanecarboxamide

Database IDs

• MDL Number: MFCD14650100
• PubChem SID: 164292657
• PubChem CID: 47317646

CALCULATED PROPERTIES

• Acid pKa: 12.234473
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.0464025
• LogD (pH = 7.4): 3.0463965
• Log P: 3.0464025
• Molar Refractivity: 67.0072 cm^3
• Polarizability: 25.342638 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 84 - 86°C
• Hydrophobicity(logP): 2.62

Product Information

• Purity: 95%