(2S)-2-[(2,3,4-trimethoxyphenyl)methyl]piperazine

• ChemBase ID: 808038
• Molecular Formular: C14H22N2O3
• Molecular Mass: 266.33608
• Monoisotopic Mass: 266.16304257
• SMILES: [C@@H]1(CNCCN1)Cc1c(c(c(cc1)OC)OC)OC
• Canonical SMILES: COc1c(C[C@H]2CNCCN2)ccc(c1OC)OC
• InChI: InChI=1S/C14H22N2O3/c1-17-12-5-4-10(13(18-2)14(12)19-3)8-11-9-15-6-7-16-11/h4-5,11,15-16H,6-9H2,1-3H3/t11-/m0/s1
• InChIKey: ZHXLZSYREHJJEW-NSHDSACASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-[(2,3,4-trimethoxyphenyl)methyl]piperazine
• IUPAC Traditional name: (2S)-2-[(2,3,4-trimethoxyphenyl)methyl]piperazine
• Synonyms: (S)-2-(2,3,4-TRIMETHOXY-BENZYL)-PIPERAZINE

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.3493183
• LogD (pH = 7.4): -0.9662552
• Log P: 0.87108076
• Molar Refractivity: 73.8762 cm^3
• Polarizability: 29.338509 Å^3
• Polar Surface Area: 51.75 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%