dimethyl [(4-chlorophenyl)[(dimethoxyphosphoryl)oxy]methyl]phosphonate

• ChemBase ID: 154536
• Molecular Formular: C11H17ClO7P2
• Molecular Mass: 358.649002
• Monoisotopic Mass: 358.01380382
• SMILES: COP(=O)(C(c1ccc(cc1)Cl)OP(=O)(OC)OC)OC
• Canonical SMILES: COP(=O)(C(c1ccc(cc1)Cl)OP(=O)(OC)OC)OC
• InChI: InChI=1S/C11H17ClO7P2/c1-15-20(13,16-2)11(19-21(14,17-3)18-4)9-5-7-10(12)8-6-9/h5-8,11H,1-4H3
• InChIKey: VQHUQHAPWMNBLP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: dimethyl [(4-chlorophenyl)[(dimethoxyphosphoryl)oxy]methyl]phosphonate
• IUPAC Traditional name: mifobate
• Synonyms: Dimethyl (α-dimethoxyphosphinyl-p-chlorobenzyl) phosphate; Mifobate; SR-202

Database IDs

• CAS Number: 76541-72-5
• MDL Number: MFCD00864813
• PubChem SID: 24724601; 162248675
• PubChem CID: 60910

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.7820082
• LogD (pH = 7.4): 2.7820082
• Log P: 2.7820082
• Molar Refractivity: 76.8922 cm^3
• Polarizability: 31.724882 Å^3
• Polar Surface Area: 80.29 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO: soluble5 mg/mL; H2O: insoluble
• Apperance: white crystalline

Safety Information

• Storage Condition: desiccated
• RTECS: TB8817000
• German water hazard class: 2
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: -20°C

Product Information

• Purity: ≥98% (HPLC)
• Empirical Formula (Hill Notation): C11H17ClO7P2

DETAILS

Sigma Aldrich - S1320

Biochem/physiol Actions
SR-202 is a selective PPARγ antagonist. Improves insulin sensitivity in diabetic mice.
Packaging
Product is air sensitive