(2S)-piperazine-2-carboxylic acid

• ChemBase ID: 67884
• Molecular Formular: C5H10N2O2
• Molecular Mass: 130.1451
• Monoisotopic Mass: 130.07422757
• SMILES: N1[C@@H](CNCC1)C(=O)O
• Canonical SMILES: OC(=O)[C@@H]1CNCCN1
• InChI: InChI=1S/C5H10N2O2/c8-5(9)4-3-6-1-2-7-4/h4,6-7H,1-3H2,(H,8,9)/t4-/m0/s1
• InChIKey: JSSXHAMIXJGYCS-BYPYZUCNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-piperazine-2-carboxylic acid
• IUPAC Traditional name: (2S)-piperazine-2-carboxylic acid
• Synonyms: (S)-Piperazine-2-carboxylic acid; (2S)-2-Carboxypiperazine; (2S)-Piperazine-2-carboxylic acid

Database IDs

• CAS Number: 147650-70-2
• MDL Number: MFCD01318684
• PubChem SID: 162033619
• PubChem CID: 1502069

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

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 95+%