1-methyl-3-phenylpiperazine

• ChemBase ID: 19221
• Molecular Formular: C11H16N2
• Molecular Mass: 176.25814
• Monoisotopic Mass: 176.13134852
• SMILES: N1(CC(NCC1)c1ccccc1)C
• Canonical SMILES: CN1CCNC(C1)c1ccccc1
• InChI: InChI=1S/C11H16N2/c1-13-8-7-12-11(9-13)10-5-3-2-4-6-10/h2-6,11-12H,7-9H2,1H3
• InChIKey: IRMBVBDXXYXPEW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-3-phenylpiperazine
• IUPAC Traditional name: 1-methyl-3-phenylpiperazine
• Synonyms: (+/-)-3-Phenyl-1-methylpiperazine; 1-Methyl-3-phenylpiperazine; 1-Methyl-3-phenyl-piperazine; 1-Methyl-3-phenylpiperazine 97%; 1-Methyl-3-phenylpiperazine; 1-甲基-3-苯基哌嗪

Database IDs

• CAS Number: 5271-27-2
• EC Number: 432-360-3
• MDL Number: MFCD03411603
• PubChem SID: 160982528; 24883581
• PubChem CID: 2760009

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.6717873
• LogD (pH = 7.4): -0.047837812
• Log P: 1.4384813
• Molar Refractivity: 55.0263 cm^3
• Polarizability: 21.905684 Å^3
• Polar Surface Area: 15.27 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO; Methanol
• Apperance: Off-White to Pale Yellow Solid
• Melting Point: 45 - 47°C; 56-60 °C(lit.); 56-60°C; 60°C
• Boiling Point: 85°C/0.5mm
• Hydrophobicity(logP): 1.711

Safety Information

• Storage Condition: -20°C Freezer
• Storage Warning: Air Sensitive; IRRITANT; Irritant
• European Hazard Symbols: Toxic (T); X
• UN Number: 2923; UN2811
• German water hazard class: 3
• Hazard Class: 6.1; 8
• Packing Group: 3; III
• Risk Statements: 21/22-38-41-52/53; 25-34
• Safety Statements: 26-36/37/39-45; 26-36/37/39-61
• TSCA Listed: false; 否
• GHS Pictograms: GHS05; GHS06; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H314; H318-H315-H302-H312-H402-H412
• GHS Precautionary statements: P280-P301 + P310-P305 + P351 + P338-P310; P280-P305+P351+P338-P302+P352-P321-P310-P501A
• Personal Protective Equipment: Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges
• RID/ADR: UN 2923 8/PG 3

Product Information

• Purity: 95%; 97%; 98%
• Empirical Formula (Hill Notation): C11H16N2

DETAILS

Sigma Aldrich - 648434

Packaging
1, 5 g in glass bottle

Toronto Research Chemicals - M325995

Piperazine derivative used as reference materials for forensic laboratories. They affect the central and the autonomic nervous systems, the blood pressure, and smooth muscle.

REFERENCES

• Brady, J., et al.: Drug Dev. Res., 20, 231 (1990)
• Winter, J., et al.: J. Pharmacol. Exp. Ther., 262, 682 (1990)
• Ator, N., et al.: Eur. J. Pharmacol., 241, 237 (1990)
• Forster, E., et al.: Eur. J. Pharmacol., 281, 81 (1990)