2-hydroxypropane-1,2,3-tricarboxylic acid; piperazine

• ChemBase ID: 287458
• Molecular Formular: C10H18N2O7
• Molecular Mass: 278.25912
• Monoisotopic Mass: 278.11140093
• SMILES: OC(C(=O)O)(CC(=O)O)CC(=O)O.N1CCNCC1
• Canonical SMILES: N1CCNCC1.OC(=O)C(CC(=O)O)(CC(=O)O)O
• InChI: InChI=1S/C6H8O7.C4H10N2/c7-3(8)1-6(13,5(11)12)2-4(9)10;1-2-6-4-3-5-1/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);5-6H,1-4H2
• InChIKey: SWDXALWLRYIJHK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-hydroxypropane-1,2,3-tricarboxylic acid; piperazine
• IUPAC Traditional name: citro; piperazine
• Synonyms: Piperazine citrate

Database IDs

• CAS Number: 144-29-6
• MDL Number: MFCD00038961
• PubChem SID: 180672989
• PubChem CID: 114763

CALCULATED PROPERTIES

• Acid pKa: 3.0479515
• H Acceptors: 7
• H Donor: 4
• LogD (pH = 5.5): -4.949584
• LogD (pH = 7.4): -9.468992
• Log P: -1.3226875
• Molar Refractivity: 35.6239 cm^3
• Polarizability: 14.4795475 Å^3
• Polar Surface Area: 132.13 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95%