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

• ChemBase ID: 290129
• Molecular Formular: C12H15BN2O2
• Molecular Mass: 230.0707
• Monoisotopic Mass: 230.12265813
• SMILES: N#Cc1cnc(B2OC(C)(C)C(C)(C)O2)cc1
• Canonical SMILES: N#Cc1ccc(nc1)B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C12H15BN2O2/c1-11(2)12(3,4)17-13(16-11)10-6-5-9(7-14)8-15-10/h5-6,8H,1-4H3
• InChIKey: USYWPRFJTBASTH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-carbonitrile
• IUPAC Traditional name: 6-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-carbonitrile
• Synonyms: 6-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)nicotinonitrile; 5-CYANOPYRIDINE-2-BORONIC ACID PINACOL ESTER

Database IDs

• CAS Number: 1073353-83-9
• PubChem SID: 180675660
• PubChem CID: 17750467

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: 24.938816 Å^3
• Polar Surface Area: 55.14 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 98%