3-(4-bromophenyl)-1-cyclopropylpiperazine

• ChemBase ID: 116925
• Molecular Formular: C13H17BrN2
• Molecular Mass: 281.19148
• Monoisotopic Mass: 280.05751055
• SMILES: N1(C2CC2)CC(NCC1)c1ccc(cc1)Br
• Canonical SMILES: Brc1ccc(cc1)C1NCCN(C1)C1CC1
• InChI: InChI=1S/C13H17BrN2/c14-11-3-1-10(2-4-11)13-9-16(8-7-15-13)12-5-6-12/h1-4,12-13,15H,5-9H2
• InChIKey: ANPKZVQZVZJDNP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-bromophenyl)-1-cyclopropylpiperazine
• IUPAC Traditional name: 3-(4-bromophenyl)-1-cyclopropylpiperazine
• Synonyms: 3-(4-bromophenyl)-1-cyclopropylpiperazine

Database IDs

• MDL Number: MFCD21091925
• PubChem SID: 162101822
• PubChem CID: 66523650

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.37366426
• LogD (pH = 7.4): 1.288509
• Log P: 2.6727984
• Molar Refractivity: 69.8603 cm^3
• Polarizability: 27.498936 Å^3
• Polar Surface Area: 15.27 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.784

Product Information

• Purity: 95+%