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

• ChemBase ID: 807871
• Molecular Formular: C13H20N2O3
• Molecular Mass: 252.3095
• Monoisotopic Mass: 252.14739251
• SMILES: [C@@H]1(CNCCN1)c1c(c(c(cc1)OC)OC)OC
• Canonical SMILES: COc1c(ccc(c1OC)OC)[C@H]1CNCCN1
• InChI: InChI=1S/C13H20N2O3/c1-16-11-5-4-9(10-8-14-6-7-15-10)12(17-2)13(11)18-3/h4-5,10,14-15H,6-8H2,1-3H3/t10-/m1/s1
• InChIKey: SORCTUYMXGZOQZ-SNVBAGLBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-(2,3,4-trimethoxyphenyl)piperazine
• IUPAC Traditional name: (2S)-2-(2,3,4-trimethoxyphenyl)piperazine
• Synonyms: (S)-2-(2,3,4-TRIMETHOXY-PHENYL)-PIPERAZINE

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.3659983
• LogD (pH = 7.4): -0.7638317
• Log P: 0.5824196
• Molar Refractivity: 69.1212 cm^3
• Polarizability: 27.571255 Å^3
• Polar Surface Area: 51.75 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%