3-(piperazin-2-yl)propanoic acid

• ChemBase ID: 812435
• Molecular Formular: C7H14N2O2
• Molecular Mass: 158.19826
• Monoisotopic Mass: 158.1055277
• SMILES: C(=O)(CCC1CNCCN1)O
• Canonical SMILES: OC(=O)CCC1CNCCN1
• InChI: InChI=1S/C7H14N2O2/c10-7(11)2-1-6-5-8-3-4-9-6/h6,8-9H,1-5H2,(H,10,11)
• InChIKey: LQXCKFAKIHBGOZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(piperazin-2-yl)propanoic acid
• IUPAC Traditional name: 3-(piperazin-2-yl)propanoic acid
• Synonyms: 3-PIPERAZIN-2-YL-PROPIONIC ACID

Database IDs

• CAS Number: 891782-61-9

CALCULATED PROPERTIES

• Acid pKa: 4.342507
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -3.4172537
• LogD (pH = 7.4): -3.14275
• Log P: -3.144654
• Molar Refractivity: 40.658 cm^3
• Polarizability: 16.48107 Å^3
• Polar Surface Area: 61.36 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%