2-chloro-6-methyl-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine

• ChemBase ID: 78059
• Molecular Formular: C12H17BClNO2
• Molecular Mass: 253.53288
• Monoisotopic Mass: 253.10408687
• SMILES: B1(c2cc(nc(c2)Cl)C)OC(C)(C)C(O1)(C)C
• Canonical SMILES: Cc1nc(Cl)cc(c1)B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C12H17BClNO2/c1-8-6-9(7-10(14)15-8)13-16-11(2,3)12(4,5)17-13/h6-7H,1-5H3
• InChIKey: CDNAAWYZHQPEAX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-6-methyl-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
• IUPAC Traditional name: 2-chloro-6-methyl-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
• Synonyms: 2-Chloro-6-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine; 2-Chloro-6-methylpyridine-4-boronic acid, pinacol ester

Database IDs

• CAS Number: 697739-22-3
• PubChem SID: 162042893
• PubChem CID: 46739414

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.6477997
• LogD (pH = 7.4): 3.6478
• Log P: 3.6478
• Molar Refractivity: 64.0138 cm^3
• Polarizability: 26.802193 Å^3
• Polar Surface Area: 31.35 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant/Keep Cold/Store under Argon