2,2-dimethyl-N-[5-methyl-3-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-yl]propanamide

• ChemBase ID: 50551
• Molecular Formular: C17H27BN2O3
• Molecular Mass: 318.21888
• Monoisotopic Mass: 318.21147313
• SMILES: c1(cnc(c(c1)B1OC(C(O1)(C)C)(C)C)NC(=O)C(C)(C)C)C
• Canonical SMILES: Cc1cnc(c(c1)B1OC(C(O1)(C)C)(C)C)NC(=O)C(C)(C)C
• InChI: InChI=1S/C17H27BN2O3/c1-11-9-12(18-22-16(5,6)17(7,8)23-18)13(19-10-11)20-14(21)15(2,3)4/h9-10H,1-8H3,(H,19,20,21)
• InChIKey: PBTBPBSYLWBMPY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2-dimethyl-N-[5-methyl-3-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-yl]propanamide
• IUPAC Traditional name: 2,2-dimethyl-N-[5-methyl-3-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-yl]propanamide
• Synonyms: N-(5-Methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-yl)pivalamide; N-(5-Methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-yl)pivalamide

Database IDs

• CAS Number: 1310383-24-4
• MDL Number: MFCD13563040
• PubChem SID: 162055314
• PubChem CID: 46318100

CALCULATED PROPERTIES

• Acid pKa: 11.781041
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.9321485
• LogD (pH = 7.4): 4.93544
• Log P: 4.9355
• Molar Refractivity: 87.4763 cm^3
• Polarizability: 35.275215 Å^3
• Polar Surface Area: 60.45 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Empirical Formula (Hill Notation): C17H27BN2O3

DETAILS

Sigma Aldrich - ADE000736

Other Notes
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