3-(2-bromophenyl)-1-cyclopropylpiperazine

• ChemBase ID: 116931
• Molecular Formular: C13H17BrN2
• Molecular Mass: 281.19148
• Monoisotopic Mass: 280.05751055
• SMILES: N1(C2CC2)CC(c2c(Br)cccc2)NCC1
• Canonical SMILES: Brc1ccccc1C1NCCN(C1)C1CC1
• InChI: InChI=1S/C13H17BrN2/c14-12-4-2-1-3-11(12)13-9-16(8-7-15-13)10-5-6-10/h1-4,10,13,15H,5-9H2
• InChIKey: OAKZIGUQGQZGLK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-bromophenyl)-1-cyclopropylpiperazine
• IUPAC Traditional name: 3-(2-bromophenyl)-1-cyclopropylpiperazine
• Synonyms: 3-(2-bromophenyl)-1-cyclopropylpiperazine

Database IDs

• MDL Number: MFCD21091931
• PubChem SID: 162102440
• PubChem CID: 66523656

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.50382453
• LogD (pH = 7.4): 2.198994
• Log P: 2.6727984
• Molar Refractivity: 69.8603 cm^3
• Polarizability: 27.499826 Å^3
• Polar Surface Area: 15.27 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.782

Product Information

• Purity: 95+%