4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)pyridine-3-carbonitrile

• ChemBase ID: 806583
• Molecular Formular: C11H13BN2O2
• Molecular Mass: 216.04412
• Monoisotopic Mass: 216.10700807
• SMILES: n1cc(c(cc1)B1OCC(CO1)(C)C)C#N
• Canonical SMILES: N#Cc1cnccc1B1OCC(CO1)(C)C
• InChI: InChI=1S/C11H13BN2O2/c1-11(2)7-15-12(16-8-11)10-3-4-14-6-9(10)5-13/h3-4,6H,7-8H2,1-2H3
• InChIKey: JFRIWKOKFKGGCR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)pyridine-3-carbonitrile
• IUPAC Traditional name: 4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)pyridine-3-carbonitrile
• Synonyms: 3-CYANO-4-(5,5-DIMETHYL-[1,3,2]DIOXABORINAN-2-YL)-PYRIDINE

Database IDs

• CAS Number: 868944-73-4

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.5809
• LogD (pH = 7.4): 2.5809
• Log P: 2.5809
• Molar Refractivity: 54.7885 cm^3
• Polarizability: 23.096632 Å^3
• Polar Surface Area: 55.14 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%