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

• ChemBase ID: 810506
• Molecular Formular: C12H15BN2O2
• Molecular Mass: 230.0707
• Monoisotopic Mass: 230.12265813
• SMILES: CC1(C)OB(OC1(C)C)c1nccc(c1)C#N
• Canonical SMILES: N#Cc1ccnc(c1)B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C12H15BN2O2/c1-11(2)12(3,4)17-13(16-11)10-7-9(8-14)5-6-15-10/h5-7H,1-4H3
• InChIKey: OVGLWUDRGKKEPK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-4-carbonitrile
• IUPAC Traditional name: 2-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-4-carbonitrile
• Synonyms: 4-CYANOPYRIDINE-2-BORONIC ACID PINACOL ESTER

Database IDs

• CAS Number: 1256359-18-8

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.1021
• LogD (pH = 7.4): 3.1021
• Log P: 3.1021
• Molar Refractivity: 59.5913 cm^3
• Polarizability: 24.93719 Å^3
• Polar Surface Area: 55.14 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%