piperazine-2-carboxylic acid

• ChemBase ID: 69491
• Molecular Formular: C5H10N2O2
• Molecular Mass: 130.1451
• Monoisotopic Mass: 130.07422757
• SMILES: N1C(CNCC1)C(=O)O
• Canonical SMILES: OC(=O)C1CNCCN1
• InChI: InChI=1S/C5H10N2O2/c8-5(9)4-3-6-1-2-7-4/h4,6-7H,1-3H2,(H,8,9)
• InChIKey: JSSXHAMIXJGYCS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: piperazine-2-carboxylic acid
• IUPAC Traditional name: piperazine-2-carboxylic acid
• Synonyms: (±)-Piperazine-2-carboxylic acid; Piperazine-2-carboxylic acid; (+/-)-哌嗪-2-羧酸

Database IDs

• CAS Number: 133525-05-0; 2762-32-5
• MDL Number: MFCD00132878
• PubChem SID: 162035217
• PubChem CID: 2723758

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: 264 - 265°C; ca 290°C dec.
• Hydrophobicity(logP): -1.561

Safety Information

• Storage Warning: IRRITANT; Irritant
• 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%; 95+%; 98%