(3S)-1-benzyl-3-propylpiperazine

• ChemBase ID: 298098
• Molecular Formular: C14H22N2
• Molecular Mass: 218.33788
• Monoisotopic Mass: 218.17829871
• SMILES: CCC[C@H]1CN(CCN1)Cc1ccccc1
• Canonical SMILES: CCC[C@@H]1NCCN(C1)Cc1ccccc1
• InChI: InChI=1S/C14H22N2/c1-2-6-14-12-16(10-9-15-14)11-13-7-4-3-5-8-13/h3-5,7-8,14-15H,2,6,9-12H2,1H3/t14-/m0/s1
• InChIKey: BAMYGGQXKJSJMT-AWEZNQCLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S)-1-benzyl-3-propylpiperazine
• IUPAC Traditional name: (3S)-1-benzyl-3-propylpiperazine
• Synonyms: (S)-1-Benzyl-3-isopropylpiperazine; (S)-1-苄基-3-异丙基哌嗪

Database IDs

• CAS Number: 324748-62-1
• MDL Number: MFCD03787917
• PubChem SID: 180683629
• PubChem CID: 23402466

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.69812626
• LogD (pH = 7.4): 0.5746357
• Log P: 2.7623804
• Molar Refractivity: 68.8999 cm^3
• Polarizability: 27.44732 Å^3
• Polar Surface Area: 15.27 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• 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: 98+%