2-(piperazin-1-yl)butanoic acid

• ChemBase ID: 306412
• Molecular Formular: C8H16N2O2
• Molecular Mass: 172.22484
• Monoisotopic Mass: 172.12117776
• SMILES: N1(C(C(=O)O)CC)CCNCC1
• Canonical SMILES: CCC(C(=O)O)N1CCNCC1
• InChI: InChI=1S/C8H16N2O2/c1-2-7(8(11)12)10-5-3-9-4-6-10/h7,9H,2-6H2,1H3,(H,11,12)
• InChIKey: WQPQOMYHQHFIIH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(piperazin-1-yl)butanoic acid
• IUPAC Traditional name: 2-(piperazin-1-yl)butanoic acid
• Synonyms: 2-piperazin-1-ylbutanoic acid

Database IDs

• CAS Number: 98998-53-9
• MDL Number: MFCD06809651

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.7228024
• LogD (pH = 7.4): -2.4632988
• Log P: -2.4623237
• Molar Refractivity: 45.846 cm^3
• Polarizability: 18.314745 Å^3
• Polar Surface Area: 52.57 Å^2