bis(2-hydroxypropane-1,2,3-tricarboxylic acid) tris(piperazine) pentahydrate

• ChemBase ID: 110891
• Molecular Formular: C24H56N6O19
• Molecular Mass: 732.73024
• Monoisotopic Mass: 732.3600236
• SMILES: O.O.O.O.O.C1CNCCN1.C1CNCCN1.C1CNCCN1.OC(=O)CC(O)(CC(=O)O)C(=O)O.OC(=O)CC(O)(CC(=O)O)C(=O)O
• Canonical SMILES: N1CCNCC1.N1CCNCC1.N1CCNCC1.OC(=O)C(CC(=O)O)(CC(=O)O)O.OC(=O)C(CC(=O)O)(CC(=O)O)O.O.O.O.O.O
• InChI: InChI=1S/2C6H8O7.3C4H10N2.5H2O/c2*7-3(8)1-6(13,5(11)12)2-4(9)10;3*1-2-6-4-3-5-1;;;;;/h2*13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);3*5-6H,1-4H2;5*1H2
• InChIKey: WKTIMWSNTQPFLK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: bis(2-hydroxypropane-1,2,3-tricarboxylic acid) tris(piperazine) pentahydrate
• IUPAC Traditional name: bis(citro) tris(piperazine) pentahydrate
• Synonyms: PIPERAZINE CITRATE; Tripiperazine bis(2-hydroxypropane-1,2,3-tricarboxylate) pentahydrate

Database IDs

• CAS Number: 14396-16-8; 41372-10-5
• MDL Number: MFCD06195308
• PubChem SID: 162096187
• PubChem CID: 16213101

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: 10
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Purity: 95+%

DETAILS

MP Biomedicals - 05216859

MP Biomedicals Rare Chemical collection