2-[(2H11)cyclohexane-1-carbonyl]-1H,2H,3H,4H,6H,7H,11bH-piperazino[2,1-a]isoquinolin-4-one

• ChemBase ID: 176871
• Molecular Formular: C19H24N2O2
• Molecular Mass: 312.40606
• Monoisotopic Mass: 312.18377802
• SMILES: c1ccc2c(c1)C1N(CC2)C(=O)CN(C1)C(=O)C1CCCCC1
• Canonical SMILES: O=C(N1CC(=O)N2C(C1)c1ccccc1CC2)C1CCCCC1
• InChI: InChI=1S/C19H24N2O2/c22-18-13-20(19(23)15-7-2-1-3-8-15)12-17-16-9-5-4-6-14(16)10-11-21(17)18/h4-6,9,15,17H,1-3,7-8,10-13H2
• InChIKey: FSVJFNAIGNNGKK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(^2H₁₁)cyclohexane-1-carbonyl]-1H,2H,3H,4H,6H,7H,11bH-piperazino[2,1-a]isoquinolin-4-one
• IUPAC Traditional name: 2-[(^2H₁₁)cyclohexane-1-carbonyl]-1H,3H,6H,7H,11bH-piperazino[2,1-a]isoquinolin-4-one
• Synonyms: 2-(Cyclohexylcarbonyl)-1,2,3,6,7,11b-hexahydro-4H-(pyrazino-d11)[2,1-a]isoquinolin-4-one; (+/-)-Praziquantel-d11; Azinox-d11; Biltricide-d11; Cesol-d11; Cysticide-d11; Distocide-d11; Droncit-d11; Embay 8440-d11; Prazinon-d11; Pyquiton-d11; Warmnil-d11; Praziquantel-d11

Database IDs

• CAS Number: 1246343-36-1
• PubChem SID: 164232781
• PubChem CID: 46916809

CALCULATED PROPERTIES

• Acid pKa: 19.378233
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.3015618
• LogD (pH = 7.4): 2.3015625
• Log P: 2.3015625
• Molar Refractivity: 88.7851 cm^3
• Polarizability: 34.49192 Å^3
• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Methanol
• Apperance: Off-White Solid
• Melting Point: 133-137°C

Safety Information

• Storage Condition: -20°C Freezer

DETAILS

Toronto Research Chemicals - P702097

Labelled Praziquantel (P702095). Anthelmintic, effective against flatworms.

REFERENCES

• Kuhn, I., et al.: Bioorg. Med. Chem., 18, 7900 (2010)
• Wang, W., et al.: Parasitol., 137, 1905 (2010)