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

• ChemBase ID: 68595
• Molecular Formular: C5H12Cl2N2O2
• Molecular Mass: 203.06698
• Monoisotopic Mass: 202.02758299
• SMILES: N1[C@@H](CNCC1)C(=O)O.Cl.Cl
• 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; (2S)-(-)-2-Carboxypiperazine dihydrochloride; (2S)-(-)-Piperazine-2-carboxylic acid dihydrochloride; (S)-(-)-Piperazine-2-carboxylic acid dihydrochloride; (S)-哌嗪-2-羧酸二盐酸盐

Database IDs

• CAS Number: 158663-69-5
• MDL Number: MFCD01632104
• PubChem SID: 162034325
• PubChem CID: 2734260

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

Physical Property

• Melting Point: ca 280°C dec.
• Optical Rotation: -5 (c=1 in water)

Safety Information

• Storage Warning: Hygroscopic; IRRITANT; Irritant/Hygroscopic/Store under Argon
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 95+%; 98%; 98+%