5-(tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1H-1,3-benzodiazol-2-one

• ChemBase ID: 87578
• Molecular Formular: C13H17BN2O3
• Molecular Mass: 260.09668
• Monoisotopic Mass: 260.13322281
• SMILES: [nH]1c2cc(ccc2[nH]c1=O)B1OC(C)(C(O1)(C)C)C
• Canonical SMILES: O=c1[nH]c2c([nH]1)cc(cc2)B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C13H17BN2O3/c1-12(2)13(3,4)19-14(18-12)8-5-6-9-10(7-8)16-11(17)15-9/h5-7H,1-4H3,(H2,15,16,17)
• InChIKey: LQVSXEXWXILGBH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1H-1,3-benzodiazol-2-one
• IUPAC Traditional name: 5-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-dihydro-1,3-benzodiazol-2-one
• Synonyms: 2,3-Dihydro-2-oxo-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-benzimidazole; 2,3-Dihydro-2-oxo-1H-benzimidazole-5-boronic acid, pinacol ester; 2-Oxo-2,3-dihydro-1H-benzoimidazole-5-boronic acid, pinacol ester

Database IDs

• CAS Number: 710348-69-9
• MDL Number: MFCD09260491
• PubChem SID: 162074618
• PubChem CID: 43811065

CALCULATED PROPERTIES

• Acid pKa: 12.472213
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.3129
• LogD (pH = 7.4): 3.3128965
• Log P: 3.3129
• Molar Refractivity: 69.6499 cm^3
• Polarizability: 27.438755 Å^3
• Polar Surface Area: 59.59 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 97%