(2S)-2-methylpiperazine dihydrochloride

• ChemBase ID: 799808
• Molecular Formular: C5H14Cl2N2
• Molecular Mass: 173.08406
• Monoisotopic Mass: 172.05340382
• SMILES: Cl.Cl.[C@@H]1(CNCCN1)C
• Canonical SMILES: C[C@H]1CNCCN1.Cl.Cl
• InChI: InChI=1S/C5H12N2.2ClH/c1-5-4-6-2-3-7-5;;/h5-7H,2-4H2,1H3;2*1H/t5-;;/m0../s1
• InChIKey: XMUWOBYBMGVFIU-XRIGFGBMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-methylpiperazine dihydrochloride
• IUPAC Traditional name: (2S)-2-methylpiperazine dihydrochloride
• Synonyms: (S)-2-methylpiperazine dihydrochloride

Database IDs

• CAS Number: 126458-15-9,475640-803

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -3.7167857
• LogD (pH = 7.4): -2.5283473
• Log P: -0.3122318
• Molar Refractivity: 29.8676 cm^3
• Polarizability: 12.272833 Å^3
• Polar Surface Area: 24.06 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%; 98%