2-(3-methoxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

• ChemBase ID: 70125
• Molecular Formular: C13H19BO3
• Molecular Mass: 234.09916
• Monoisotopic Mass: 234.14272487
• SMILES: O1B(OC(C1(C)C)(C)C)c1cc(ccc1)OC
• Canonical SMILES: COc1cccc(c1)B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C13H19BO3/c1-12(2)13(3,4)17-14(16-12)10-7-6-8-11(9-10)15-5/h6-9H,1-5H3
• InChIKey: DMKREZLZDOSDQU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-methoxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
• IUPAC Traditional name: 2-(3-methoxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
• Synonyms: 3-Methoxyphenylboronic acid pinacol ester; 2-(3-Methoxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane; 3-Methoxybenzeneboronic acid, pinacol ester; 3-Methoxyphenylboronic acid pinacol ester; 2-(3-METHOXYPHENYL)-4,4,5,5-TETRAMETHYL-1,3,2-DIOXABOROLANE; 3-Methoxy-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene; m-(Pinacolboryl)anisol

Database IDs

• CAS Number: 325142-84-5
• MDL Number: MFCD05863915
• PubChem SID: 162035850
• PubChem CID: 11413643

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.6477
• LogD (pH = 7.4): 3.6477
• Log P: 3.6477
• Molar Refractivity: 62.1763 cm^3
• Polarizability: 26.516893 Å^3
• Polar Surface Area: 27.69 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Density: 1.028 g/mL at 25 °C
• Refractive Index: n20/D 1.502

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false
• Storage Temperature: 2-8°C

Product Information

• Purity: 95+%; 98%
• Empirical Formula (Hill Notation): C13H19BO3

DETAILS

Sigma Aldrich - 739995

包装
1, 5 g in glass bottle

Toronto Research Chemicals - M265905

3-Methoxyphenylboronic Acid Pinacol Ester is used in the preparation of inhibitors of TGF-β1 and activin A signalling.

REFERENCES

• Ciayadi, R. et al.: Bioorg. Med. Chem. Lett., 21, 5642 (2011)