3-(tetramethyl-1,3,2-dioxaborolan-2-yl)benzohydrazide

• ChemBase ID: 88587
• Molecular Formular: C13H19BN2O3
• Molecular Mass: 262.11256
• Monoisotopic Mass: 262.14887288
• SMILES: B1(c2cccc(c2)C(=O)NN)OC(C(O1)(C)C)(C)C
• Canonical SMILES: NNC(=O)c1cccc(c1)B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C13H19BN2O3/c1-12(2)13(3,4)19-14(18-12)10-7-5-6-9(8-10)11(17)16-15/h5-8H,15H2,1-4H3,(H,16,17)
• InChIKey: LZTWONJSXRKQGA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(tetramethyl-1,3,2-dioxaborolan-2-yl)benzohydrazide
• IUPAC Traditional name: 3-(tetramethyl-1,3,2-dioxaborolan-2-yl)benzohydrazide
• Synonyms: 3-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid hydrazide; 3-(Hydrazinocarbonyl)benzeneboronic acid, pinacol ester

Database IDs

• PubChem SID: 162104629
• PubChem CID: 53395570

CALCULATED PROPERTIES

• Acid pKa: 13.93212
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.5378664
• LogD (pH = 7.4): 2.5386894
• Log P: 2.5387
• Molar Refractivity: 69.2756 cm^3
• Polarizability: 28.257763 Å^3
• Polar Surface Area: 73.58 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant/Store under Argon