[bromo(phosphono)methyl]phosphonic acid

• ChemBase ID: 162964
• Molecular Formular: CH5BrO6P2
• Molecular Mass: 254.898322
• Monoisotopic Mass: 253.87447314
• SMILES: OP(=O)(C(P(=O)(O)O)Br)O
• Canonical SMILES: BrC(P(=O)(O)O)P(=O)(O)O
• InChI: InChI=1S/CH5BrO6P2/c2-1(9(3,4)5)10(6,7)8/h1H,(H2,3,4,5)(H2,6,7,8)
• InChIKey: WKBWYLXFNPONGU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [bromo(phosphono)methyl]phosphonic acid
• IUPAC Traditional name: bromo(phosphono)methylphosphonic acid
• Synonyms: P,P'-(Bromomethylene)bisphosphonic Acid; (Bromomethylene)bisphosphonic Acid; Bromomethylenediphosphonic Acid, 90%

Database IDs

• CAS Number: 10596-21-1
• PubChem SID: 162257099
• PubChem CID: 151721

CALCULATED PROPERTIES

• Acid pKa: 1.02348
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): -5.101769
• LogD (pH = 7.4): -5.3001194
• Log P: -0.5039431
• Molar Refractivity: 35.7574 cm^3
• Polarizability: 14.8891325 Å^3
• Polar Surface Area: 115.06 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Condition: Hygroscopic, -20°C Freezer, Under Inert Atmosphere

DETAILS

Toronto Research Chemicals - B685360

An organophosphorus analog of biologically active compounds.

REFERENCES

• Wang, L., et al.: Cancer Res., 52, 4824 (1992)
• Kim, S., et al.: J. Biol. Chem., 278, 5072 (1992)
• Oelschlaeger, P., et al.: J. Mol. Biol., 366, 687 (1992)
• Sucato, C., et al.: Biochemistry, 46, 461 (1992)