2-(piperazin-1-yl)propanoic acid

• ChemBase ID: 309267
• Molecular Formular: C7H14N2O2
• Molecular Mass: 158.19826
• Monoisotopic Mass: 158.1055277
• SMILES: N1(C(C(=O)O)C)CCNCC1
• Canonical SMILES: CC(C(=O)O)N1CCNCC1
• InChI: InChI=1S/C7H14N2O2/c1-6(7(10)11)9-4-2-8-3-5-9/h6,8H,2-5H2,1H3,(H,10,11)
• InChIKey: ZZRODMZSMBWYDR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(piperazin-1-yl)propanoic acid
• IUPAC Traditional name: 2-(piperazin-1-yl)propanoic acid
• Synonyms: 2-(1-piperazinyl)propanoic acid

Database IDs

• CAS Number: 825594-88-5
• MDL Number: MFCD07365316

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.1981995
• LogD (pH = 7.4): -2.9584029
• Log P: -2.9592812
• Molar Refractivity: 41.322 cm^3
• Polarizability: 16.48107 Å^3
• Polar Surface Area: 52.57 Å^2