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

• ChemBase ID: 808029
• Molecular Formular: C13H20N2O2
• Molecular Mass: 236.3101
• Monoisotopic Mass: 236.15247789
• SMILES: [C@@H]1(CNCCN1)Cc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)C[C@H]1CNCCN1
• InChI: InChI=1S/C13H20N2O2/c1-16-12-4-3-10(8-13(12)17-2)7-11-9-14-5-6-15-11/h3-4,8,11,14-15H,5-7,9H2,1-2H3/t11-/m0/s1
• InChIKey: QCTHKWCEVGCSHO-NSHDSACASA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.232007
• LogD (pH = 7.4): -0.889314
• Log P: 1.0287521
• Molar Refractivity: 67.413 cm^3
• Polarizability: 26.817743 Å^3
• Polar Surface Area: 42.52 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%