bis(propan-2-yl) {[bis(propan-2-yloxy)phosphoryl]dichloromethyl}phosphonate

• ChemBase ID: 78427
• Molecular Formular: C13H28Cl2O6P2
• Molecular Mass: 413.211342
• Monoisotopic Mass: 412.07381724
• SMILES: P(=O)(C(P(=O)(OC(C)C)OC(C)C)(Cl)Cl)(OC(C)C)OC(C)C
• Canonical SMILES: CC(OP(=O)(C(P(=O)(OC(C)C)OC(C)C)(Cl)Cl)OC(C)C)C
• InChI: InChI=1S/C13H28Cl2O6P2/c1-9(2)18-22(16,19-10(3)4)13(14,15)23(17,20-11(5)6)21-12(7)8/h9-12H,1-8H3
• InChIKey: OMTPMIYCEZYHFY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: bis(propan-2-yl) {[bis(propan-2-yloxy)phosphoryl]dichloromethyl}phosphonate
• IUPAC Traditional name: diisopropyl dichloro(diisopropoxyphosphoryl)methylphosphonate
• Synonyms: Tetraisopropyl dichloromethylenebisphosphonate; Tetraisopropyl (Dichloromethylene)diphosphonate; Tetraisopropyl (Dichloromethylene)bisphosphonate; Dichloromethylenebisphosphonate Tetraisopropyl Ester; Tetraisopropyl Dichloromethylene Diphosphonate

Database IDs

• CAS Number: 10596-22-2
• PubChem SID: 162043194
• PubChem CID: 4193748

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 5.1644187
• LogD (pH = 7.4): 5.1644187
• Log P: 5.1644187
• Molar Refractivity: 92.8124 cm^3
• Polarizability: 37.961056 Å^3
• Polar Surface Area: 71.06 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Carbon Tetrachloride; Chloroform; Dichloromethane
• Apperance: Colourless Liquid

Safety Information

• Storage Warning: Irritant

DETAILS

Toronto Research Chemicals - T296225

An intermediate in the sythesis of Clodronic Acid, Disodium Salt, Tetrahydrate, a biphosphonate bone resorption inhibitor.