(3S)-3-methyl-1-(triphenylmethyl)piperazine

• ChemBase ID: 302653
• Molecular Formular: C24H26N2
• Molecular Mass: 342.47664
• Monoisotopic Mass: 342.20959884
• SMILES: C[C@H]1CN(CCN1)C(c1ccccc1)(c1ccccc1)c1ccccc1
• Canonical SMILES: C[C@@H]1NCCN(C1)C(c1ccccc1)(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C24H26N2/c1-20-19-26(18-17-25-20)24(21-11-5-2-6-12-21,22-13-7-3-8-14-22)23-15-9-4-10-16-23/h2-16,20,25H,17-19H2,1H3/t20-/m0/s1
• InChIKey: VYUQPZHRDKLOPX-FQEVSTJZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S)-3-methyl-1-(triphenylmethyl)piperazine
• IUPAC Traditional name: (3S)-3-methyl-1-(triphenylmethyl)piperazine
• Synonyms: (R)-2-Methyl-4-(triphenylmethyl)piperazine; (R)-2-Methyl-4-tritylpiperazine; 1-Trityl-(R)-3-methylpiperazine; (S)-3-Methyl-1-trityl-piperazine; 1-三甲苯-(R)-3-甲基哌嗪

Database IDs

• CAS Number: 313657-75-9; 625843-74-5
• MDL Number: MFCD03426411

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.8444941
• LogD (pH = 7.4): 3.1645987
• Log P: 5.2277713
• Molar Refractivity: 110.2125 cm^3
• Polarizability: 43.029675 Å^3
• Polar Surface Area: 15.27 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 128-129°C
• Optical Rotation: -7.6 (c=1 in MeOH)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• 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%; 98%, ee 99%

REFERENCES

• Product of Toray Industries, Inc.