3-(4-ethylpiperazin-1-yl)propanoic acid dihydrochloride

• ChemBase ID: 14759
• Molecular Formular: C9H20Cl2N2O2
• Molecular Mass: 259.1733
• Monoisotopic Mass: 258.09018325
• SMILES: N1(CCN(CC1)CC)CCC(=O)O.Cl.Cl
• Canonical SMILES: CCN1CCN(CC1)CCC(=O)O.Cl.Cl
• InChI: InChI=1S/C9H18N2O2.2ClH/c1-2-10-5-7-11(8-6-10)4-3-9(12)13;;/h2-8H2,1H3,(H,12,13);2*1H
• InChIKey: AGPZIQZBOIOKFE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-ethylpiperazin-1-yl)propanoic acid dihydrochloride
• IUPAC Traditional name: 3-(4-ethylpiperazin-1-yl)propanoic acid dihydrochloride
• Synonyms: 3-(4-Ethyl-piperazin-1-yl)-propionic acid dihydrochloride; 3-(4-ethylpiperazin-1-yl)propanoic acid dihydrochloride

Database IDs

• MDL Number: MFCD06800706
• PubChem SID: 160978066
• PubChem CID: 45074891

CALCULATED PROPERTIES

• Acid pKa: 2.8686037
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.63525
• LogD (pH = 7.4): -2.6235025
• Log P: -2.6179647
• Molar Refractivity: 51.5708 cm^3
• Polarizability: 20.150518 Å^3
• Polar Surface Area: 43.78 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 228 - 230°C
• Hydrophobicity(logP): -2.6

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%