3-[4-(2-hydroxyethyl)piperazin-1-yl]propanoic acid dihydrochloride

• ChemBase ID: 30306
• Molecular Formular: C9H20Cl2N2O3
• Molecular Mass: 275.1727
• Monoisotopic Mass: 274.08509787
• SMILES: N1(CCC(=O)O)CCN(CC1)CCO.Cl.Cl
• Canonical SMILES: OCCN1CCN(CC1)CCC(=O)O.Cl.Cl
• InChI: InChI=1S/C9H18N2O3.2ClH/c12-8-7-11-5-3-10(4-6-11)2-1-9(13)14;;/h12H,1-8H2,(H,13,14);2*1H
• InChIKey: MZSFLIGFNMXBLC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[4-(2-hydroxyethyl)piperazin-1-yl]propanoic acid dihydrochloride
• IUPAC Traditional name: 3-[4-(2-hydroxyethyl)piperazin-1-yl]propanoic acid dihydrochloride
• Synonyms: 3-[4-(2-Hydroxy-ethyl)-piperazin-1-yl]-propionic acid dihydrochloride; 3-(4-(2-hydroxyethyl)piperazin-1-yl)propanoic acid dihydrochloride

Database IDs

• MDL Number: MFCD06809777
• PubChem SID: 160993613
• PubChem CID: 44891435

CALCULATED PROPERTIES

• Acid pKa: 2.6259024
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -3.669289
• LogD (pH = 7.4): -3.6811442
• Log P: -3.6633735
• Molar Refractivity: 53.1145 cm^3
• Polarizability: 20.802572 Å^3
• Polar Surface Area: 64.01 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Salt Data: 2 HCl