(2S)-piperazine-2-carboxylic acid dihydrochloride

• ChemBase ID: 813509
• Molecular Formular: C5H12Cl2N2O2
• Molecular Mass: 203.06698
• Monoisotopic Mass: 202.02758299
• SMILES: Cl.Cl.[C@H]1(CNCCN1)C(=O)O
• Canonical SMILES: OC(=O)[C@H]1NCCNC1.Cl.Cl
• InChI: InChI=1S/C5H10N2O2.2ClH/c8-5(9)4-3-6-1-2-7-4;;/h4,6-7H,1-3H2,(H,8,9);2*1H/t4-;;/m0../s1
• InChIKey: WNSDZBQLMGKPQS-FHNDMYTFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-piperazine-2-carboxylic acid dihydrochloride
• IUPAC Traditional name: (2S)-piperazine-2-carboxylic acid dihydrochloride
• Synonyms: (S)-PIPERAZINE-2-CARBOXYLIC ACID DIHYDROCHLORIDE

Database IDs

• CAS Number: 147650-70-2

CALCULATED PROPERTIES

• Acid pKa: 1.314084
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -3.6862261
• LogD (pH = 7.4): -3.5154152
• Log P: -3.5175667
• Molar Refractivity: 31.2787 cm^3
• Polarizability: 12.82288 Å^3
• Polar Surface Area: 61.36 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%