1H-benzimidazole-5-boronic acid, pinacol ester

• CAS: 1007206-54-3
• Catalog Number: ACM1007206543-1
• Category: Boronic Esters
• Molecular Weight: 244.1g/mol
• Molecular Formula: C13H17BN2O2
• IUPAC Name: 6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-benzimidazole
• Canonical SMILES: B1(OC(C(O1)(C)C)(C)C)C2=CC3=C(C=C2)N=CN3
• 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)
• InChI Key: HCWNKNYTHLBIHX-UHFFFAOYSA-N
• Complexity: 319
• Covalently-Bonded Unit Count: 1
• Exact Mass: 244.138308g/mol
• Formal Charge: 0
• H-Bond Acceptor: 3
• H-Bond Donor: 1
• Heavy Atom Count: 18
• Monoisotopic Mass: 244.138308g/mol
• Rotatable Bond Count: 1

Custom Q&A

What is the molecular formula of 1H-benzimidazole-5-boronic acid, pinacol ester?

The molecular formula is C13H17BN2O2.

What are the synonyms for 1H-benzimidazole-5-boronic acid, pinacol ester?

The synonyms include 1007206-54-3, 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-benzo[d]imidazole, and 6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-benzimidazole.

What is the molecular weight of 1H-benzimidazole-5-boronic acid, pinacol ester?

The molecular weight is 244.10 g/mol.

What is the IUPAC name of 1H-benzimidazole-5-boronic acid, pinacol ester?

The IUPAC name is 6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-benzimidazole.

What is the InChI of 1H-benzimidazole-5-boronic acid, pinacol ester?

The InChI is 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).

What is the InChIKey of 1H-benzimidazole-5-boronic acid, pinacol ester?

The InChIKey is HCWNKNYTHLBIHX-UHFFFAOYSA-N.

What is the canonical SMILES of 1H-benzimidazole-5-boronic acid, pinacol ester?

The canonical SMILES is B1(OC(C(O1)(C)C)(C)C)C2=CC3=C(C=C2)N=CN3.

What is the CAS number of 1H-benzimidazole-5-boronic acid, pinacol ester?

The CAS number is 1007206-54-3.

What is the molecular weight of 1H-benzimidazole-5-boronic acid, pinacol ester according to PubChem?

The molecular weight is 244.10 g/mol.

Is 1H-benzimidazole-5-boronic acid, pinacol ester considered as the canonicalized compound in PubChem?

Yes, it is considered as the canonicalized compound in PubChem.

Synthetic Use

Upstream Synthesis Route 1

• 64-18-6

• 1007206-54-3

Reference: [1] Synlett, 2010, # 18, p. 2759 - 2764

Downstream Synthesis Route 1

• 1007206-54-3
• 1332450-89-1

• 1332448-38-0

Reference: [1]Patent: WO2011/103430,2011,A1 .Location in patent: Page/Page column 180

Downstream Synthesis Route 2

• 1007206-54-3
• 1426095-85-3

• 1426095-18-2

Reference: [1]Patent: WO2013/28445,2013,A1 .Location in patent: Page/Page column 73

* For details of the synthesis route, please refer to the original source to ensure accuracy.