2-[4-(carboxymethyl)piperazin-1-yl]acetic acid dihydrochloride

• ChemBase ID: 258453
• Molecular Formular: C8H16Cl2N2O4
• Molecular Mass: 275.12964
• Monoisotopic Mass: 274.04871236
• SMILES: N1(CC(=O)O)CCN(CC(=O)O)CC1.Cl.Cl
• Canonical SMILES: OC(=O)CN1CCN(CC1)CC(=O)O.Cl.Cl
• InChI: InChI=1S/C8H14N2O4.2ClH/c11-7(12)5-9-1-2-10(4-3-9)6-8(13)14;;/h1-6H2,(H,11,12)(H,13,14);2*1H
• InChIKey: HSLDDYBTCSHWED-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(carboxymethyl)piperazin-1-yl]acetic acid dihydrochloride
• IUPAC Traditional name: [4-(carboxymethyl)piperazin-1-yl]acetic acid dihydrochloride
• Synonyms: [4-(carboxymethyl)piperazin-1-yl]acetic acid dihydrochloride

Database IDs

• MDL Number: MFCD11857810
• PubChem SID: 164314363
• PubChem CID: 43810766

CALCULATED PROPERTIES

• Acid pKa: 1.4764646
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -5.165834
• LogD (pH = 7.4): -6.856812
• Log P: -3.82539
• Molar Refractivity: 48.2074 cm^3
• Polarizability: 18.947182 Å^3
• Polar Surface Area: 81.08 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 323 - 325°C
• Hydrophobicity(logP): -3.544

Product Information

• Purity: 95%