N-[5-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]methanesulfonamide

• ChemBase ID: 292191
• Molecular Formular: C11H18BN3O4S
• Molecular Mass: 299.15432
• Monoisotopic Mass: 299.11110747
• SMILES: CS(=O)(=O)Nc1ncc(B2OC(C)(C)C(C)(C)O2)cn1
• Canonical SMILES: CS(=O)(=O)Nc1ncc(cn1)B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C11H18BN3O4S/c1-10(2)11(3,4)19-12(18-10)8-6-13-9(14-7-8)15-20(5,16)17/h6-7H,1-5H3,(H,13,14,15)
• InChIKey: YZKTWEGVBYAEQG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[5-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]methanesulfonamide
• IUPAC Traditional name: N-[5-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]methanesulfonamide
• Synonyms: N-(5-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl)methanesulfonamide

Database IDs

• CAS Number: 1218789-36-6
• MDL Number: MFCD12546566
• PubChem SID: 180677722
• PubChem CID: 46739656

CALCULATED PROPERTIES

• Acid pKa: 6.082852
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.86128324
• LogD (pH = 7.4): 0.013669854
• Log P: 0.954
• Molar Refractivity: 69.0066 cm^3
• Polarizability: 29.444633 Å^3
• Polar Surface Area: 90.41 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%