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

• ChemBase ID: 84795
• Molecular Formular: C11H13BN2O2
• Molecular Mass: 216.04412
• Monoisotopic Mass: 216.10700807
• SMILES: B1(c2cccnc2C#N)OCC(CO1)(C)C
• Canonical SMILES: N#Cc1ncccc1B1OCC(CO1)(C)C
• InChI: InChI=1S/C11H13BN2O2/c1-11(2)7-15-12(16-8-11)9-4-3-5-14-10(9)6-13/h3-5H,7-8H2,1-2H3
• InChIKey: MQCFLENJXOMTMS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)pyridine-2-carbonitrile
• IUPAC Traditional name: 3-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)pyridine-2-carbonitrile
• Synonyms: 2-Cyanopyridine-3-boronic acid neopentyl glycol ester

Database IDs

• MDL Number: MFCD08276020
• PubChem SID: 162071911
• PubChem CID: 16414273

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.9799986
• LogD (pH = 7.4): 2.98
• Log P: 2.98
• Molar Refractivity: 54.4165 cm^3
• Polarizability: 23.100847 Å^3
• Polar Surface Area: 55.14 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant