N-[2-chloro-6-iodo-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-3-yl]-2,2-dimethylpropanamide

• ChemBase ID: 65600
• Molecular Formular: C16H23BClIN2O3
• Molecular Mass: 464.53389
• Monoisotopic Mass: 464.05349869
• SMILES: c1(nc(c(c(c1)B1OC(C(O1)(C)C)(C)C)NC(=O)C(C)(C)C)Cl)I
• Canonical SMILES: Ic1cc(B2OC(C(O2)(C)C)(C)C)c(c(n1)Cl)NC(=O)C(C)(C)C
• InChI: InChI=1S/C16H23BClIN2O3/c1-14(2,3)13(22)21-11-9(8-10(19)20-12(11)18)17-23-15(4,5)16(6,7)24-17/h8H,1-7H3,(H,21,22)
• InChIKey: ZZKHLAUSNHAINQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-chloro-6-iodo-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-3-yl]-2,2-dimethylpropanamide
• IUPAC Traditional name: N-[2-chloro-6-iodo-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-3-yl]-2,2-dimethylpropanamide
• Synonyms: N-(2-Chloro-6-iodo-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-3-yl)pivalamide; N-(2-Chloro-6-iodo-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-3-yl)pivalamide

Database IDs

• MDL Number: MFCD20487044
• PubChem SID: 162031339
• PubChem CID: 71299101

CALCULATED PROPERTIES

• Acid pKa: 11.122805
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 5.846199
• LogD (pH = 7.4): 5.84612
• Log P: 5.8462
• Molar Refractivity: 101.0583 cm^3
• Polarizability: 40.730328 Å^3
• Polar Surface Area: 60.45 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Empirical Formula (Hill Notation): C16H23BClIN2O3

DETAILS

Sigma Aldrich - ADE000235

Other Notes
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Legal Information
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