1-[(3-methylphenyl)methyl]piperazine

• ChemBase ID: 118093
• Molecular Formular: C12H18N2
• Molecular Mass: 190.28472
• Monoisotopic Mass: 190.14699859
• SMILES: N1(Cc2cc(ccc2)C)CCNCC1
• Canonical SMILES: Cc1cccc(c1)CN1CCNCC1
• InChI: InChI=1S/C12H18N2/c1-11-3-2-4-12(9-11)10-14-7-5-13-6-8-14/h2-4,9,13H,5-8,10H2,1H3
• InChIKey: VTEOTZPEMDQENX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3-methylphenyl)methyl]piperazine
• IUPAC Traditional name: 1-[(3-methylphenyl)methyl]piperazine
• Synonyms: 1-(3-Methylbenzyl)piperazine; 1-(3-Methyl-benzyl)-piperazine; 1-[(3-Methylphenyl)methyl]piperazine; 1-(m-Methylbenzyl)piperazine; N-(m-Methylbenzyl)piperazine; NSC 30681; 1-(3-Methylbenzyl)piperazine; 1-(3-甲基苄基)哌嗪

Database IDs

• CAS Number: 5321-48-2
• EC Number: 226-184-4
• MDL Number: MFCD01321003
• PubChem SID: 162090022; 24883590
• PubChem CID: 79213

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.3949748
• LogD (pH = 7.4): -0.040217288
• Log P: 1.8921356
• Molar Refractivity: 60.3973 cm^3
• Polarizability: 23.672037 Å^3
• Polar Surface Area: 15.27 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform
• Apperance: Pale Yellow Oil
• Melting Point: 172 - 175°C
• Boiling Point: 256-257 °C(lit.)
• Flash Point: >110 °C; >230 °F
• Density: 1.001 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.5400(lit.)
• Partition Coefficient: 1.547
• Hydrophobicity(logP): 2.374

Safety Information

• Storage Condition: Refrigerator
• RTECS: TM1400000
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 2
• Risk Statements: 22-36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95%; 95+%; 97%
• Empirical Formula (Hill Notation): C12H18N2

DETAILS

Sigma Aldrich - 648523

Packaging
1, 5 g in glass bottle

Toronto Research Chemicals - M292850

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)