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

• ChemBase ID: 807874
• Molecular Formular: C13H20N2O3
• Molecular Mass: 252.3095
• Monoisotopic Mass: 252.14739251
• SMILES: [C@@H]1(CNCCN1)c1c(cc(c(c1)OC)OC)OC
• Canonical SMILES: COc1cc(OC)c(cc1[C@H]1CNCCN1)OC
• InChI: InChI=1S/C13H20N2O3/c1-16-11-7-13(18-3)12(17-2)6-9(11)10-8-14-4-5-15-10/h6-7,10,14-15H,4-5,8H2,1-3H3/t10-/m1/s1
• InChIKey: RRTGZZNNHWOGNR-SNVBAGLBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-(2,4,5-trimethoxyphenyl)piperazine
• IUPAC Traditional name: (2S)-2-(2,4,5-trimethoxyphenyl)piperazine
• Synonyms: (S)-2-(2,4,5-TRIMETHOXY-PHENYL)-PIPERAZINE

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.3574734
• LogD (pH = 7.4): -0.74925244
• Log P: 0.5824196
• Molar Refractivity: 69.1212 cm^3
• Polarizability: 27.568855 Å^3
• Polar Surface Area: 51.75 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%