2-(piperazin-1-yl)butanoic acid dihydrochloride

• ChemBase ID: 34148
• Molecular Formular: C8H18Cl2N2O2
• Molecular Mass: 245.14672
• Monoisotopic Mass: 244.07453319
• SMILES: C1CNCCN1C(C(=O)O)CC.Cl.Cl
• Canonical SMILES: CCC(C(=O)O)N1CCNCC1.Cl.Cl
• InChI: InChI=1S/C8H16N2O2.2ClH/c1-2-7(8(11)12)10-5-3-9-4-6-10;;/h7,9H,2-6H2,1H3,(H,11,12);2*1H
• InChIKey: NMACLUOHDUQDIK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD07365349
• PubChem SID: 160997455
• PubChem CID: 17118508

CALCULATED PROPERTIES

• Acid pKa: 1.9025593
• 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
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false