7-chloro-4-(4-{3-[4-(7-chloroquinolin-4-yl)piperazin-1-yl]propyl}piperazin-1-yl)quinoline tetrakis(phosphoric acid) tetrahydrate

• ChemBase ID: 154570
• Molecular Formular: C29H52Cl2N6O20P4
• Molecular Mass: 999.552424
• Monoisotopic Mass: 998.15638997
• SMILES: c1cc2c(ccnc2cc1Cl)N1CCN(CC1)CCCN1CCN(CC1)c1ccnc2c1ccc(c2)Cl.O.O.O.O.OP(=O)(O)O.OP(=O)(O)O.OP(=O)(O)O.OP(=O)(O)O
• Canonical SMILES: OP(=O)(O)O.OP(=O)(O)O.OP(=O)(O)O.OP(=O)(O)O.Clc1ccc2c(c1)nccc2N1CCN(CC1)CCCN1CCN(CC1)c1ccnc2c1ccc(c2)Cl.O.O.O.O
• InChI: InChI=1S/C29H32Cl2N6.4H3O4P.4H2O/c30-22-2-4-24-26(20-22)32-8-6-28(24)36-16-12-34(13-17-36)10-1-11-35-14-18-37(19-15-35)29-7-9-33-27-21-23(31)3-5-25(27)29;4*1-5(2,3)4;;;;/h2-9,20-21H,1,10-19H2;4*(H3,1,2,3,4);4*1H2
• InChIKey: AMCQDGFOKTXHSY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-chloro-4-(4-{3-[4-(7-chloroquinolin-4-yl)piperazin-1-yl]propyl}piperazin-1-yl)quinoline tetrakis(phosphoric acid) tetrahydrate
• IUPAC Traditional name: tetrakis(phosphoric acid) piperaquine tetrahydrate
• Synonyms: 7-Chloro-4-[4-[3-[4-(7-chloroquinolin-4-yl)piperazin-1-yl]propyl]piperazin-1-yl]quinoline; Piperaquine tetraphosphate tetrahydrate

Database IDs

• CAS Number: 915967-82-7
• MDL Number: MFCD11870901
• PubChem SID: 162248708
• PubChem CID: 49849842

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -0.7411824
• LogD (pH = 7.4): 3.5788805
• Log P: 5.268652
• Molar Refractivity: 153.422 cm^3
• Polarizability: 61.029205 Å^3
• Polar Surface Area: 38.74 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: H2O: ≥10 mg/mL
• Apperance: white to off-white powder

Safety Information

• Storage Condition: desiccated
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Storage Temperature: room temp

Product Information

• Purity: ≥98% (HPLC)
• Empirical Formula (Hill Notation): C29H32Cl2N6·4H3PO4·4H2O

DETAILS

Sigma Aldrich - C7874

Biochem/physiol Actions
Piperaquine tetraphosphate tetrahydrate is an antimalarial agent highly active against chloroquine-resistant Plasmodium falciparum and Plasmodium vivax.