1-[(3,4,5-trimethoxyphenyl)methyl]piperazine

• ChemBase ID: 179229
• Molecular Formular: C14H22N2O3
• Molecular Mass: 266.33608
• Monoisotopic Mass: 266.16304257
• SMILES: c1(c(c(cc(c1)CN1CCNCC1)OC)OC)OC
• Canonical SMILES: COc1cc(CN2CCNCC2)cc(c1OC)OC
• InChI: InChI=1S/C14H22N2O3/c1-17-12-8-11(9-13(18-2)14(12)19-3)10-16-6-4-15-5-7-16/h8-9,15H,4-7,10H2,1-3H3
• InChIKey: OVEVYSWOILUFMF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3,4,5-trimethoxyphenyl)methyl]piperazine
• IUPAC Traditional name: 1-[(3,4,5-trimethoxyphenyl)methyl]piperazine
• Synonyms: 1-[(3,4,5-trimethoxyphenyl)methyl]piperazine; 1-[(3,4,5-Trimethoxyphenyl)methyl]piperazine; N-(3,4,5-Trimethoxybenzyl)piperazine; 1-(3,4,5-Trimethoxybenzyl)piperazine

Database IDs

• CAS Number: 52146-35-7
• MDL Number: MFCD01909522
• PubChem SID: 164235139
• PubChem CID: 104095

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.21859
• LogD (pH = 7.4): -0.90319556
• Log P: 0.90570045
• Molar Refractivity: 74.7457 cm^3
• Polarizability: 29.411772 Å^3
• Polar Surface Area: 42.96 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 102 - 104°C
• Hydrophobicity(logP): 1.175

Product Information

• Purity: 95%

DETAILS

Toronto Research Chemicals - T796025

1-(3,4,5-Trimethoxybenzyl)piperazine is an impurity of Trimetazidine (T795610). Trimetazidine impurity A.

REFERENCES

• Ohtaka, H., et al.: Chem. Pharmaceut. Bull., 35, 2782 (1987)