4-bromo-N-cyclopentylbenzamide

• ChemBase ID: 75637
• Molecular Formular: C12H14BrNO
• Molecular Mass: 268.14966
• Monoisotopic Mass: 267.02587607
• SMILES: N(C1CCCC1)C(=O)c1ccc(cc1)Br
• Canonical SMILES: O=C(c1ccc(cc1)Br)NC1CCCC1
• InChI: InChI=1S/C12H14BrNO/c13-10-7-5-9(6-8-10)12(15)14-11-3-1-2-4-11/h5-8,11H,1-4H2,(H,14,15)
• InChIKey: IPHFDTAHDKYHRW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-N-cyclopentylbenzamide
• IUPAC Traditional name: 4-bromo-N-cyclopentylbenzamide
• Synonyms: 4-Bromo-N-cyclopentylbenzamide

Database IDs

• CAS Number: 223557-21-9
• MDL Number: MFCD00588998
• PubChem SID: 162040555
• PubChem CID: 698458

CALCULATED PROPERTIES

• Acid pKa: 14.886849
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.1710165
• LogD (pH = 7.4): 3.1710167
• Log P: 3.1710167
• Molar Refractivity: 64.0691 cm^3
• Polarizability: 24.411276 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 97%