(3R)-1-benzyl-3-[(benzyloxy)methyl]piperazine

• ChemBase ID: 77679
• Molecular Formular: C19H24N2O
• Molecular Mass: 296.40666
• Monoisotopic Mass: 296.1888634
• SMILES: N1(Cc2ccccc2)CCN[C@H](C1)COCc1ccccc1
• Canonical SMILES: c1ccc(cc1)COC[C@@H]1NCCN(C1)Cc1ccccc1
• InChI: InChI=1S/C19H24N2O/c1-3-7-17(8-4-1)13-21-12-11-20-19(14-21)16-22-15-18-9-5-2-6-10-18/h1-10,19-20H,11-16H2/t19-/m1/s1
• InChIKey: RDGPQHCJHZWORQ-LJQANCHMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R)-1-benzyl-3-[(benzyloxy)methyl]piperazine
• IUPAC Traditional name: (3R)-1-benzyl-3-[(benzyloxy)methyl]piperazine
• Synonyms: (R)-1-Benzyl-3-(benzyloxymethyl)piperazine; (R)-1-Benzyl-3-(benzyloxymethyl)piperazine; (R)-1-苄基-3-(苄氧基甲基)哌啶

Database IDs

• CAS Number: 255723-98-9
• MDL Number: MFCD08706360
• PubChem SID: 162042551
• PubChem CID: 10803904

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.0077800704
• LogD (pH = 7.4): 1.5363429
• Log P: 3.115979
• Molar Refractivity: 90.6824 cm^3
• Polarizability: 35.87919 Å^3
• Polar Surface Area: 24.5 Å^2
• Rotatable Bonds: 6
• 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%