N-methyl-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-2-carboxamide

• ChemBase ID: 63814
• Molecular Formular: C13H19BN2O3
• Molecular Mass: 262.11256
• Monoisotopic Mass: 262.14887288
• SMILES: c1c(B2OC(C)(C)C(C)(C)O2)cc(C(=O)NC)nc1
• Canonical SMILES: CNC(=O)c1nccc(c1)B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C13H19BN2O3/c1-12(2)13(3,4)19-14(18-12)9-6-7-16-10(8-9)11(17)15-5/h6-8H,1-5H3,(H,15,17)
• InChIKey: HPVYZHWJBWMPHQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-2-carboxamide
• IUPAC Traditional name: N-methyl-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-2-carboxamide
• Synonyms: N-Methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-2-carboxamide

Database IDs

• CAS Number: 1313738-91-8
• MDL Number: MFCD11878164
• PubChem SID: 162029553
• PubChem CID: 49760437

CALCULATED PROPERTIES

• Acid pKa: 14.066617
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.8851999
• LogD (pH = 7.4): 1.8851999
• Log P: 1.8852
• Molar Refractivity: 67.1593 cm^3
• Polarizability: 27.79281 Å^3
• Polar Surface Area: 60.45 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%