4-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-2-carbonitrile

• ChemBase ID: 88296
• Molecular Formular: C12H15BN2O2
• Molecular Mass: 230.0707
• Monoisotopic Mass: 230.12265813
• SMILES: n1c(cc(cc1)B1OC(C(O1)(C)C)(C)C)C#N
• Canonical SMILES: N#Cc1nccc(c1)B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C12H15BN2O2/c1-11(2)12(3,4)17-13(16-11)9-5-6-15-10(7-9)8-14/h5-7H,1-4H3
• InChIKey: SARWEPUHGNIVNJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-2-carbonitrile
• IUPAC Traditional name: 4-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-2-carbonitrile
• Synonyms: 4-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinecarbonitrile; 2-Cyanopyridine-4-boronic Acid Pinacol Ester; 2-Cyano-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine; 2-Cyanopyridine-4-boronic acid, pinacol ester 95%

Database IDs

• CAS Number: 741709-62-6
• PubChem SID: 162075273
• PubChem CID: 45786293

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.8026
• LogD (pH = 7.4): 2.8026
• Log P: 2.8026
• Molar Refractivity: 58.9058 cm^3
• Polarizability: 24.939632 Å^3
• Polar Surface Area: 55.14 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant/Keep Cold/Store under Argon

Product Information

• Purity: 98%

DETAILS

Toronto Research Chemicals - C987680

A pyridylborane derivative evaluated for its kinase inhibitory activity.

REFERENCES

• Yan, J., et al.: Med. Res. Rev., 25, 490 (2005)