2-methyl-5-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine; isocyanatomethane

• ChemBase ID: 298804
• Molecular Formular: C14H21BN2O3
• Molecular Mass: 276.13914
• Monoisotopic Mass: 276.16452294
• SMILES: B1(OC(C(O1)(C)C)(C)C)c1ccc(nc1)C.CN=C=O
• Canonical SMILES: Cc1ccc(cn1)B1OC(C(O1)(C)C)(C)C.O=C=NC
• InChI: InChI=1S/C12H18BNO2.C2H3NO/c1-9-6-7-10(8-14-9)13-15-11(2,3)12(4,5)16-13;1-3-2-4/h6-8H,1-5H3;1H3
• InChIKey: AXZDZVZFLVSOFO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-5-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine; isocyanatomethane
• IUPAC Traditional name: 2-methyl-5-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine methyl isocyanate
• Synonyms: 2-(Dimethylaminocarbonyl)pyridine-5-boronic acid pinacol ester; 2-(Dimethylcarbamoyl)pyridine-5-boronic acid pinacol ester; 2-(二甲基氨基甲酰基)吡啶-5-硼酸频哪酯

Database IDs

• CAS Number: 1006876-27-2
• MDL Number: MFCD08458484
• PubChem SID: 180684335
• PubChem CID: 73995896

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.6990113
• LogD (pH = 7.4): 2.758287
• Log P: 2.7591
• Molar Refractivity: 58.1477 cm^3
• Polarizability: 24.867838 Å^3
• Polar Surface Area: 31.35 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 96%