2-(3,4,5-trimethoxyphenyl)piperazine

• ChemBase ID: 22390
• Molecular Formular: C13H20N2O3
• Molecular Mass: 252.3095
• Monoisotopic Mass: 252.14739251
• SMILES: N1C(CNCC1)c1cc(c(c(c1)OC)OC)OC
• Canonical SMILES: COc1cc(cc(c1OC)OC)C1NCCNC1
• InChI: InChI=1S/C13H20N2O3/c1-16-11-6-9(10-8-14-4-5-15-10)7-12(17-2)13(11)18-3/h6-7,10,14-15H,4-5,8H2,1-3H3
• InChIKey: SZZIGSBHEDAVBX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3,4,5-trimethoxyphenyl)piperazine
• IUPAC Traditional name: 2-(3,4,5-trimethoxyphenyl)piperazine
• Synonyms: 2-(3,4,5-Trimethoxy-phenyl)-piperazine; 2-(3,4,5-Trimethoxyphenyl)piperazine; 2-(3,4,5-Trimethoxyphenyl)piperazine; 2-(3,4,5-三甲氧苯基)]哌嗪

Database IDs

• CAS Number: 65709-47-9
• MDL Number: MFCD06245549
• PubChem SID: 160985697
• PubChem CID: 2771829

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.455581
• LogD (pH = 7.4): -0.9151956
• Log P: 0.5824196
• Molar Refractivity: 69.1212 cm^3
• Polarizability: 27.571026 Å^3
• Polar Surface Area: 51.75 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 87-90°C

Safety Information

• Storage Warning: Air Sensitive; IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 95%; 98%