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

• ChemBase ID: 808014
• Molecular Formular: C11H14Cl2N2
• Molecular Mass: 245.14826
• Monoisotopic Mass: 244.05340382
• SMILES: [C@@H]1(CNCCN1)Cc1cc(c(cc1)Cl)Cl
• Canonical SMILES: Clc1ccc(cc1Cl)C[C@H]1CNCCN1
• InChI: InChI=1S/C11H14Cl2N2/c12-10-2-1-8(6-11(10)13)5-9-7-14-3-4-15-9/h1-2,6,9,14-15H,3-5,7H2/t9-/m0/s1
• InChIKey: SGKMHWLVEDLVGG-VIFPVBQESA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.69319135
• LogD (pH = 7.4): 0.66610515
• Log P: 2.5521839
• Molar Refractivity: 64.0962 cm^3
• Polarizability: 25.542337 Å^3
• Polar Surface Area: 24.06 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%