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

• ChemBase ID: 141497
• Molecular Formular: C14H23ClN2O3
• Molecular Mass: 302.79702
• Monoisotopic Mass: 302.13972029
• SMILES: COc1cc(cc(c1OC)OC)CN1CCNCC1.Cl
• Canonical SMILES: COc1cc(CN2CCNCC2)cc(c1OC)OC.Cl
• InChI: InChI=1S/C14H22N2O3.ClH/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;1H
• InChIKey: KQVXQLNBEHFJNR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3,4,5-trimethoxyphenyl)methyl]piperazine hydrochloride
• IUPAC Traditional name: 1-[(3,4,5-trimethoxyphenyl)methyl]piperazine hydrochloride
• Synonyms: 1-(3,4,5-Trimethoxybenzyl)piperazine hydrochloride; 1-(3,4,5-三甲氧基苄基)哌嗪 二氢溴酸

Database IDs

• MDL Number: MFCD12406806
• PubChem SID: 162235731
• PubChem CID: 19841210

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

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥95%; ≥95.0% (HPLC)
• Impurities: ≤5.0% water
• Empirical Formula (Hill Notation): C14H22N2O3 · xHCl

DETAILS

Sigma Aldrich - 689181

Packaging
100 mg in glass bottle