3-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-4-carbonitrile

• ChemBase ID: 71300
• Molecular Formular: C12H15BN2O2
• Molecular Mass: 230.0707
• Monoisotopic Mass: 230.12265813
• SMILES: B1(OC(C(O1)(C)C)(C)C)c1c(C#N)ccnc1
• Canonical SMILES: N#Cc1ccncc1B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C12H15BN2O2/c1-11(2)12(3,4)17-13(16-11)10-8-15-6-5-9(10)7-14/h5-6,8H,1-4H3
• InChIKey: DQQFRFWEPQBNEN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-4-carbonitrile
• IUPAC Traditional name: 3-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-4-carbonitrile
• Synonyms: 4-Cyanopyridine-3-boronic acid pinacol ester; 4-Cyano-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine; 4-Cyanopyridine-3-boronic acid pinacol ester; 4-氰基吡啶-3-硼酸频哪醇酯

Database IDs

• CAS Number: 878194-91-3
• MDL Number: MFCD08458478
• PubChem SID: 162036890
• PubChem CID: 15984297

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.4034991
• LogD (pH = 7.4): 2.4035
• Log P: 2.4035
• Molar Refractivity: 59.2778 cm^3
• Polarizability: 24.9349 Å^3
• Polar Surface Area: 55.14 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 84-88°C

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: X
• Risk Statements: 22-36/37/38
• Safety Statements: 26-36/37
• TSCA Listed: 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H301-H315-H319-H335
• GHS Precautionary statements: P261-P301+P310-P305+P351+P338-P302+P352-P405-P501A