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

• ChemBase ID: 55431
• Molecular Formular: C7H16Cl2N2O2
• Molecular Mass: 231.12014
• Monoisotopic Mass: 230.05888312
• SMILES: C1CN(CCN1)C(C(=O)O)C.Cl.Cl
• Canonical SMILES: CC(C(=O)O)N1CCNCC1.Cl.Cl
• InChI: InChI=1S/C7H14N2O2.2ClH/c1-6(7(10)11)9-4-2-8-3-5-9;;/h6,8H,2-5H2,1H3,(H,10,11);2*1H
• InChIKey: HSBOMMGREWADKV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 824414-03-1
• MDL Number: MFCD03094648
• PubChem SID: 162060194
• PubChem CID: 53433619

CALCULATED PROPERTIES

• Acid pKa: 1.8236707
• 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
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false