2-[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazol-1-yl]acetamide

• ChemBase ID: 69068
• Molecular Formular: C11H18BN3O3
• Molecular Mass: 251.08992
• Monoisotopic Mass: 251.14412185
• SMILES: n1(ncc(c1)B1OC(C(O1)(C)C)(C)C)CC(=O)N
• Canonical SMILES: NC(=O)Cn1ncc(c1)B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C11H18BN3O3/c1-10(2)11(3,4)18-12(17-10)8-5-14-15(6-8)7-9(13)16/h5-6H,7H2,1-4H3,(H2,13,16)
• InChIKey: XFYVLZVRMQJRCB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazol-1-yl]acetamide
• IUPAC Traditional name: 2-[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]acetamide
• Synonyms: 4-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole-1-acetamide

Database IDs

• CAS Number: 1083326-46-8
• MDL Number: MFCD16660236
• PubChem SID: 162034797
• PubChem CID: 56965734

CALCULATED PROPERTIES

• Acid pKa: 15.395821
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.85127354
• LogD (pH = 7.4): 0.85129964
• Log P: 0.8513
• Molar Refractivity: 72.5233 cm^3
• Polarizability: 25.740795 Å^3
• Polar Surface Area: 79.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 98%