platinum(2+) ion diamine cyclobutane-1,1-dicarboxylate

• ChemBase ID: 163672
• Molecular Formular: C6H12N2O4Pt
• Molecular Mass: 371.24848
• Monoisotopic Mass: 371.04449787
• SMILES: C1(C(=O)[O-])(C(=O)[O-])CCC1.[Pt+2].N.N
• Canonical SMILES: [O-]C(=O)C1(CCC1)C(=O)[O-].N.N.[Pt+2]
• InChI: InChI=1S/C6H8O4.2H3N.Pt/c7-4(8)6(5(9)10)2-1-3-6;;;/h1-3H2,(H,7,8)(H,9,10);2*1H3;/q;;;+2/p-2
• InChIKey: OLESAACUTLOWQZ-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: platinum(2+) ion diamine cyclobutane-1,1-dicarboxylate
• IUPAC Traditional name: platinum(2+) ion diamine cyclobutane-1,1-dicarboxylate
• Synonyms: (SP-4-2)-Diamimine[1,1-cyclobutanedi(carboxylato-kO)(2-)]platinum; cis-Diammine(1,1-cyclobutanedicarboxylato)platinum(II); CBDCA; JM-8; Paraplatin; Carboplatin

Database IDs

• CAS Number: 41575-94-4
• PubChem SID: 162257807
• PubChem CID: 10339178

CALCULATED PROPERTIES

• Acid pKa: 2.4844167
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -2.2158532
• LogD (pH = 7.4): -3.900152
• Log P: 0.74872607
• Molar Refractivity: 52.5363 cm^3
• Polarizability: 12.045686 Å^3
• Polar Surface Area: 80.26 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Water
• Apperance: White Solid
• Melting Point: 228-230°C

Safety Information

• Storage Condition: -20°C Freezer

DETAILS

Toronto Research Chemicals - C177500

Analog of Cisplatin with reduced nephrotoxicity. Antineoplastic.

REFERENCES

• Harland, S.J., et al.: Cancer Res., 44, 1693 (1984)
• Smith, I.E., et al.: Cancer Treat. Rep., 69, 43 (1984)
• Lygidakis, N.J., et al.: Interferon Cytokine Res., 15, 467 (1984)