(3S)-1-benzyl-3-(2-methylpropyl)piperazine

• ChemBase ID: 77674
• Molecular Formular: C15H24N2
• Molecular Mass: 232.36446
• Monoisotopic Mass: 232.19394878
• SMILES: N1(CCN[C@H](C1)CC(C)C)Cc1ccccc1
• Canonical SMILES: CC(C[C@@H]1NCCN(C1)Cc1ccccc1)C
• InChI: InChI=1S/C15H24N2/c1-13(2)10-15-12-17(9-8-16-15)11-14-6-4-3-5-7-14/h3-7,13,15-16H,8-12H2,1-2H3/t15-/m0/s1
• InChIKey: HQMROSCVRBNRRZ-HNNXBMFYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S)-1-benzyl-3-(2-methylpropyl)piperazine
• IUPAC Traditional name: (3S)-1-benzyl-3-(2-methylpropyl)piperazine
• Synonyms: (S)-1-Benzyl-3-isobutylpiperazine; (S)-1-Benzyl-3-isobutylpiperazine; (S)-1-苄基-3-异丁基哌嗪

Database IDs

• CAS Number: 444892-03-9
• MDL Number: MFCD03787915
• PubChem SID: 162042546
• PubChem CID: 17998949

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.41148528
• LogD (pH = 7.4): 0.86017084
• Log P: 3.0493994
• Molar Refractivity: 73.4485 cm^3
• Polarizability: 29.294325 Å^3
• Polar Surface Area: 15.27 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 97+%