1-[(2,4,6-trimethylphenyl)methyl]piperazine

• ChemBase ID: 142453
• Molecular Formular: C14H22N2
• Molecular Mass: 218.33788
• Monoisotopic Mass: 218.17829871
• SMILES: Cc1cc(c(c(c1)C)CN1CCNCC1)C
• Canonical SMILES: Cc1cc(C)cc(c1CN1CCNCC1)C
• InChI: InChI=1S/C14H22N2/c1-11-8-12(2)14(13(3)9-11)10-16-6-4-15-5-7-16/h8-9,15H,4-7,10H2,1-3H3
• InChIKey: FOERNUXLFALRDN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2,4,6-trimethylphenyl)methyl]piperazine
• IUPAC Traditional name: 1-[(2,4,6-trimethylphenyl)methyl]piperazine
• Synonyms: 1-(2,4,6-Trimethylbenzyl)piperazine; 1-(2,4,6-三甲基苄基)哌嗪

Database IDs

• CAS Number: 41717-26-4
• MDL Number: MFCD03094587
• PubChem SID: 162236682; 24883854
• PubChem CID: 2737385

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.46415395
• LogD (pH = 7.4): 0.8904458
• Log P: 2.9189785
• Molar Refractivity: 70.4797 cm^3
• Polarizability: 27.20403 Å^3
• Polar Surface Area: 15.27 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 88-98 °C(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Empirical Formula (Hill Notation): C14H22N2

DETAILS

Sigma Aldrich - 651680

Packaging
1, 5 g in glass bottle