3-(3-bromophenyl)-1-cyclopropylpiperazine

• ChemBase ID: 116928
• Molecular Formular: C13H17BrN2
• Molecular Mass: 281.19148
• Monoisotopic Mass: 280.05751055
• SMILES: N1(C2CC2)CC(NCC1)c1cc(Br)ccc1
• Canonical SMILES: Brc1cccc(c1)C1NCCN(C1)C1CC1
• InChI: InChI=1S/C13H17BrN2/c14-11-3-1-2-10(8-11)13-9-16(7-6-15-13)12-4-5-12/h1-3,8,12-13,15H,4-7,9H2
• InChIKey: FEJXCZBOTAVTHF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD21091928
• PubChem SID: 162101824
• PubChem CID: 66523654

CALCULATED PROPERTIES

• H Donor: 1
• LogD (pH = 5.5): -0.121625215
• LogD (pH = 7.4): 1.5621613
• Log P: 2.6727984
• Molar Refractivity: 69.8603 cm^3
• Polarizability: 27.498964 Å^3
• Polar Surface Area: 15.27 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• H Acceptors: 2

PROPERTIES

Physical Property

• Partition Coefficient: 2.821

Product Information

• Purity: 95+%