1-(diphenylmethyl)piperazine

• ChemBase ID: 18733
• Molecular Formular: C17H20N2
• Molecular Mass: 252.3541
• Monoisotopic Mass: 252.16264865
• SMILES: N1(C(c2ccccc2)c2ccccc2)CCNCC1
• Canonical SMILES: N1CCN(CC1)C(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C17H20N2/c1-3-7-15(8-4-1)17(16-9-5-2-6-10-16)19-13-11-18-12-14-19/h1-10,17-18H,11-14H2
• InChIKey: NWVNXDKZIQLBNM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(diphenylmethyl)piperazine
• IUPAC Traditional name: diphenylmethylpiperazine
• Synonyms: 1-Benzhydrylpiperazine 97%; 1-benzhydrylpiperazine; Diphenylmethylpiperazine; 1-benzhydrylpiperazine; 1-(Diphenylmethyl)piperazine; 1-(Diphenylmethyl)piperazine; 4-(Diphenylmethyl)piperazine; 4-Benzhydrylpiperazine; Benzhydrylpiperazine; N-(Diphenylmethyl)piperazine; N-Benzhydrylpiperazine; NSC 35536; Norcyclizine; 1-Benzhydrylpiperazine; 1-Benzhydryl-piperazine; 1-(DIPHENYLMETHYL)PIPERAZINE; 1-二苯甲基哌嗪; 1-(二苯基甲基)哌嗪; 1-二苯甲基哌嗪

Database IDs

• CAS Number: 841-77-0
• EC Number: 212-667-7
• MDL Number: MFCD00038379
• Beilstein Number: 222773
• PubChem SID: 160982040; 24866999
• PubChem CID: 70048
• Chemspider ID: 63238
• Wikipedia Title: Diphenylmethylpiperazine

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.11444532
• LogD (pH = 7.4): 1.2402861
• Log P: 3.1629543
• Molar Refractivity: 79.6389 cm^3
• Polarizability: 31.544624 Å^3
• Polar Surface Area: 15.27 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO; Methanol
• Apperance: Off-White Solid
• Melting Point: 85-88°C; 90-93°C; 91-92°C
• Flash Point: 115 °C; 239 °F

Safety Information

• Storage Warning: Air Sensitive; IRRITANT; Irritant
• RTECS: TL6465000
• European Hazard Symbols: X
• German water hazard class: 3
• Risk Statements: 20/22-36/37/38
• Safety Statements: 26-36/37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302; H302-H332-H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: Eyeshields, Faceshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥98.0% (NT); 97%; 98%
• Impurities: ≤5.0% water
• Empirical Formula (Hill Notation): C17H20N2

DETAILS

Sigma Aldrich - 43124

Application
Intermediate used in drug synthesis
Packaging
100 g in poly bottle

Toronto Research Chemicals - B196950

Cinnarizine (C465300) impurity.

REFERENCES

• Zhang, H., et al.: Biochemistry, 43, 8290 (2004)
• Pandey, A., et al.: J. Pharm. Biomed. Anal., 20, 203 (2004)
• Andrews, S., et al.: J. Med. Chem., 53, 916 (2004)