2-chloro-5-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-carbonitrile

• ChemBase ID: 796448
• Molecular Formular: C12H14BClN2O2
• Molecular Mass: 264.51576
• Monoisotopic Mass: 264.08368578
• SMILES: c1c(c(ncc1B1OC(C(O1)(C)C)(C)C)Cl)C#N
• Canonical SMILES: N#Cc1cc(cnc1Cl)B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C12H14BClN2O2/c1-11(2)12(3,4)18-13(17-11)9-5-8(6-15)10(14)16-7-9/h5,7H,1-4H3
• InChIKey: XSZUJNRSDIJZEB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-5-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-carbonitrile
• IUPAC Traditional name: 2-chloro-5-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-carbonitrile
• Synonyms: 2-Chloro-5-(4,4,5,5-tetraMethyl-1,3,2-dioxaborolan-2-yl)nicotinonitrile

Database IDs

• CAS Number: 1220220-02-9

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.2922
• LogD (pH = 7.4): 3.2922
• Log P: 3.2922
• Molar Refractivity: 65.1439 cm^3
• Polarizability: 26.909756 Å^3
• Polar Surface Area: 55.14 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%