5-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-1,3-benzodiazole

• ChemBase ID: 78187
• Molecular Formular: C13H17BN2O2
• Molecular Mass: 244.09728
• Monoisotopic Mass: 244.13830819
• SMILES: n1c[nH]c2c1cc(cc2)B1OC(C(O1)(C)C)(C)C
• Canonical SMILES: CC1(C)OB(OC1(C)C)c1ccc2c(c1)nc[nH]2
• InChI: InChI=1S/C13H17BN2O2/c1-12(2)13(3,4)18-14(17-12)9-5-6-10-11(7-9)16-8-15-10/h5-8H,1-4H3,(H,15,16)
• InChIKey: HCWNKNYTHLBIHX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-1,3-benzodiazole
• IUPAC Traditional name: 5-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-1,3-benzodiazole
• Synonyms: 1H-Benzimidazole-5-boronic acid pinacol ester; 5-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-benzimidazole; 1H-Benzimidazole-5-boronic acid, pinacol ester; 1H-Benzimidazole-5-boronic acid pinacol ester; 1H-苯并咪唑-5-硼酸频哪醇酯

Database IDs

• CAS Number: 1007206-54-3
• MDL Number: MFCD11054041
• PubChem SID: 162043000
• PubChem CID: 46738006

CALCULATED PROPERTIES

• Acid pKa: 11.5191965
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.0478551
• LogD (pH = 7.4): 3.0992663
• Log P: 3.1
• Molar Refractivity: 64.6236 cm^3
• Polarizability: 28.336636 Å^3
• Polar Surface Area: 47.14 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 202-206 °C

Safety Information

• Storage Warning: Irritant/Store at -20°C/Store under Argon
• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 95+%; 97%; 98%
• Empirical Formula (Hill Notation): C13H17BN2O2

DETAILS

Sigma Aldrich - 708879

Packaging
1 g in glass bottle
250 mg in glass bottle