(3R)-3-[(2-bromophenyl)methyl]piperazin-2-one

• ChemBase ID: 808428
• Molecular Formular: C11H13BrN2O
• Molecular Mass: 269.13772
• Monoisotopic Mass: 268.02112505
• SMILES: C1(=O)[C@H](NCCN1)Cc1c(cccc1)Br
• Canonical SMILES: O=C1NCCN[C@@H]1Cc1ccccc1Br
• InChI: InChI=1S/C11H13BrN2O/c12-9-4-2-1-3-8(9)7-10-11(15)14-6-5-13-10/h1-4,10,13H,5-7H2,(H,14,15)/t10-/m1/s1
• InChIKey: IWHNATQRGIBUMA-SNVBAGLBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R)-3-[(2-bromophenyl)methyl]piperazin-2-one
• IUPAC Traditional name: (3R)-3-[(2-bromophenyl)methyl]piperazin-2-one
• Synonyms: (R)-3-(2-BROMO-BENZYL)-PIPERAZIN-2-ONE

CALCULATED PROPERTIES

• Acid pKa: 13.258091
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.24095204
• LogD (pH = 7.4): 1.4336174
• Log P: 1.5241566
• Molar Refractivity: 62.2636 cm^3
• Polarizability: 24.321602 Å^3
• Polar Surface Area: 41.13 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%