4,4,5,5-tetramethyl-2-[(tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]-1,3,2-dioxaborolane

• ChemBase ID: 162405
• Molecular Formular: C13H26B2O4
• Molecular Mass: 267.96514
• Monoisotopic Mass: 268.20172011
• SMILES: B1(CB2OC(C(O2)(C)C)(C)C)OC(C(O1)(C)C)(C)C
• Canonical SMILES: CC1(C)OB(OC1(C)C)CB1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C13H26B2O4/c1-10(2)11(3,4)17-14(16-10)9-15-18-12(5,6)13(7,8)19-15/h9H2,1-8H3
• InChIKey: MQYZGGWWHUGYDR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,4,5,5-tetramethyl-2-[(tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]-1,3,2-dioxaborolane
• IUPAC Traditional name: 4,4,5,5-tetramethyl-2-[(tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]-1,3,2-dioxaborolane
• Synonyms: 2,2'-Methylenebis[4,4,5,5-tetramethyl-1,3,2-dioxaborolane; Bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methane; Bis[(pinacolato)boryl]methane

Database IDs

• CAS Number: 78782-17-9
• PubChem SID: 162256540
• PubChem CID: 11311685

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.7043
• LogD (pH = 7.4): 4.7043
• Log P: 4.7043
• Molar Refractivity: 64.6507 cm^3
• Polarizability: 29.953266 Å^3
• Polar Surface Area: 36.92 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - B522750

An organoboronate derivative that is an inhibitor of matrix metallo-proteinase (MMP-2).

REFERENCES

• Ali, H.A. et al.: Arch. Pharm., 337, 183 (2004)