(2S,5R)-1-benzyl-2,5-dimethylpiperazine dihydrochloride

• ChemBase ID: 798852
• Molecular Formular: C13H22Cl2N2
• Molecular Mass: 277.23318
• Monoisotopic Mass: 276.11600407
• SMILES: Cl.Cl.[C@@H]1(CN[C@@H](CN1Cc1ccccc1)C)C
• Canonical SMILES: C[C@H]1CN[C@@H](CN1Cc1ccccc1)C.Cl.Cl
• InChI: InChI=1S/C13H20N2.2ClH/c1-11-9-15(12(2)8-14-11)10-13-6-4-3-5-7-13;;/h3-7,11-12,14H,8-10H2,1-2H3;2*1H/t11-,12+;;/m1../s1
• InChIKey: NNOPREOUOQQPDC-QBKBNCOFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,5R)-1-benzyl-2,5-dimethylpiperazine dihydrochloride
• IUPAC Traditional name: (2S,5R)-1-benzyl-2,5-dimethylpiperazine dihydrochloride
• Synonyms: (2S,5R)-1-benzyl-2,5-dimethylpiperazine dihydrochloride

Database IDs

• CAS Number: 198896-00-3

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.3246078
• LogD (pH = 7.4): -0.052691672
• Log P: 2.2118642
• Molar Refractivity: 64.1937 cm^3
• Polarizability: 25.60032 Å^3
• Polar Surface Area: 15.27 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%