3-({[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-yl]oxy}methyl)benzonitrile

• ChemBase ID: 796631
• Molecular Formular: C19H21BN2O3
• Molecular Mass: 336.19264
• Monoisotopic Mass: 336.16452294
• SMILES: c1(cc(ccc1)COc1nccc(c1)B1OC(C(O1)(C)C)(C)C)C#N
• Canonical SMILES: N#Cc1cccc(c1)COc1nccc(c1)B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C19H21BN2O3/c1-18(2)19(3,4)25-20(24-18)16-8-9-22-17(11-16)23-13-15-7-5-6-14(10-15)12-21/h5-11H,13H2,1-4H3
• InChIKey: JWBYPRARBFVSRU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-({[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-yl]oxy}methyl)benzonitrile
• IUPAC Traditional name: 3-({[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-yl]oxy}methyl)benzonitrile
• Synonyms: 3-(((4-(4,4,5,5-TetraMethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-yl)oxy)Methyl)benzonitrile

Database IDs

• CAS Number: 1346708-13-1

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 4.625997
• LogD (pH = 7.4): 4.626
• Log P: 4.626
• Molar Refractivity: 90.6671 cm^3
• Polarizability: 37.043682 Å^3
• Polar Surface Area: 64.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%