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

• ChemBase ID: 68925
• Molecular Formular: C12H15BN2O2
• Molecular Mass: 230.0707
• Monoisotopic Mass: 230.12265813
• SMILES: c1(ccc(cn1)B1OC(C(O1)(C)C)(C)C)C#N
• Canonical SMILES: N#Cc1ccc(cn1)B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C12H15BN2O2/c1-11(2)12(3,4)17-13(16-11)9-5-6-10(7-14)15-8-9/h5-6,8H,1-4H3
• InChIKey: IXTBQKLZPOYJFJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 741709-63-7; 13535-01-8
• MDL Number: MFCD06657825
• PubChem SID: 162034655
• PubChem CID: 16414188

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.8025992
• LogD (pH = 7.4): 2.8026
• Log P: 2.8026
• Molar Refractivity: 58.9058 cm^3
• Polarizability: 24.939234 Å^3
• Polar Surface Area: 55.14 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 105-106°C

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: X
• Risk Statements: 22-36/37/38
• Safety Statements: 26-36/37-60
• TSCA Listed: false; 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H301-H315-H319-H335
• GHS Precautionary statements: P261-P301+P310-P305+P351+P338-P302+P352-P405-P501A

Product Information

• Purity: 95+%; 96%; 97%; 98%