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

• ChemBase ID: 32849
• Molecular Formular: C11H13BN2O2
• Molecular Mass: 216.04412
• Monoisotopic Mass: 216.10700807
• SMILES: c1c(c(ccn1)C#N)B1OCC(CO1)(C)C
• Canonical SMILES: N#Cc1ccncc1B1OCC(CO1)(C)C
• InChI: InChI=1S/C11H13BN2O2/c1-11(2)7-15-12(16-8-11)10-6-14-4-3-9(10)5-13/h3-4,6H,7-8H2,1-2H3
• InChIKey: LQJDIJNZYFYRPX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)pyridine-4-carbonitrile
• IUPAC Traditional name: 3-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)pyridine-4-carbonitrile
• Synonyms: 3-(5,5-Dimethyl-1,3,2-dioxaborinan-2-yl)isonicotinonitrile; 4-Cyanopyridine-3-boronic acid, neopentyl glycol ester; 4-Cyano-3-(5,5-dimethyl-[1,3,2]dioxaborinan-2-yl)-pyridine

Database IDs

• CAS Number: 868944-72-3
• MDL Number: MFCD08276019
• PubChem SID: 160996156
• PubChem CID: 16414275

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.580899
• LogD (pH = 7.4): 2.5809
• Log P: 2.5809
• Molar Refractivity: 54.7885 cm^3
• Polarizability: 23.094872 Å^3
• Polar Surface Area: 55.14 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false