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

• ChemBase ID: 124670
• Molecular Formular: C7H16Cl2N2O2
• Molecular Mass: 231.12014
• Monoisotopic Mass: 230.05888312
• SMILES: C(=O)(CCN1CCNCC1)O.Cl.Cl
• Canonical SMILES: OC(=O)CCN1CCNCC1.Cl.Cl
• InChI: InChI=1S/C7H14N2O2.2ClH/c10-7(11)1-4-9-5-2-8-3-6-9;;/h8H,1-6H2,(H,10,11);2*1H
• InChIKey: FHJTYZRRHYNHGQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(piperazin-1-yl)propanoic acid dihydrochloride
• IUPAC Traditional name: 3-(piperazin-1-yl)propanoic acid dihydrochloride
• Synonyms: 3-(piperazin-1-yl)propanoic acid dihydrochloride

Database IDs

• MDL Number: MFCD02093542
• PubChem SID: 162219023
• PubChem CID: 44717146

CALCULATED PROPERTIES

• Acid pKa: 3.69873
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.3987079
• LogD (pH = 7.4): -3.2188275
• Log P: -3.22141
• Molar Refractivity: 41.5275 cm^3
• Polarizability: 16.48107 Å^3
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -2.644

Product Information

• Purity: 95%
• Salt Data: 2 HCl