2-(piperazin-1-yl)acetic acid

• ChemBase ID: 11532
• Molecular Formular: C6H12N2O2
• Molecular Mass: 144.17168
• Monoisotopic Mass: 144.08987763
• SMILES: N1(CC(=O)O)CCNCC1
• Canonical SMILES: OC(=O)CN1CCNCC1
• InChI: InChI=1S/C6H12N2O2/c9-6(10)5-8-3-1-7-2-4-8/h7H,1-5H2,(H,9,10)
• InChIKey: WRJZKSHNBALIGH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(piperazin-1-yl)acetic acid
• IUPAC Traditional name: piperazin-1-ylacetic acid
• Synonyms: Piperazin-1-yl-acetic acid

Database IDs

• CAS Number: 37478-58-3; 55829-43-1
• MDL Number: MFCD03119773
• PubChem SID: 160974839
• PubChem CID: 650402

CALCULATED PROPERTIES

• Acid pKa: 1.7532312
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.6962945
• LogD (pH = 7.4): -3.4880877
• Log P: -3.4920206
• Molar Refractivity: 36.8281 cm^3
• Polarizability: 14.650133 Å^3
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: -1.071

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 98%