2-(3,5-dimethoxyphenyl)piperazine

• ChemBase ID: 66288
• Molecular Formular: C12H18N2O2
• Molecular Mass: 222.28352
• Monoisotopic Mass: 222.13682783
• SMILES: N1C(CNCC1)c1cc(cc(c1)OC)OC
• Canonical SMILES: COc1cc(cc(c1)OC)C1NCCNC1
• InChI: InChI=1S/C12H18N2O2/c1-15-10-5-9(6-11(7-10)16-2)12-8-13-3-4-14-12/h5-7,12-14H,3-4,8H2,1-2H3
• InChIKey: VKLXFXBLZPVBOL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3,5-dimethoxyphenyl)piperazine
• IUPAC Traditional name: 2-(3,5-dimethoxyphenyl)piperazine
• Synonyms: 2-(3,5-Dimethoxyphenyl)piperazine

Database IDs

• CAS Number: 910444-70-1
• MDL Number: MFCD05864682
• PubChem SID: 162032026
• PubChem CID: 45036831

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.3060982
• LogD (pH = 7.4): -0.769078
• Log P: 0.74009085
• Molar Refractivity: 62.658 cm^3
• Polarizability: 25.048128 Å^3
• Polar Surface Area: 42.52 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 98%