2-Oxo-2,3-dihydro-1H-benzoimidazole-5-boronic acid pinacol ester

• CAS: 710348-69-9
• Catalog Number: ACM710348699
• Category: Other
• Molecular Weight: 260.096680 [g/mol]
• Molecular Formula: C₁₃H₁₇BN₂O₃
• Synonyms: 710348-69-9, 2,3-Dihydro-2-oxo-1H-benzimidazole-5-boronic acid, pinacol ester, 5-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)-benzo[d]imidazol-2-ol, 5-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-benzo[d]imidazol-2(3H)-one, SureCN1226551, CTK8B3907, MolPort-001-767-654, MolPort-019-877-788, MAY00068, ANW-43431, SBB102257, AKOS015960145, MB19362, RP06320, AK-80373, KB-16886, AM20041060, A-2805, 2-HYDROXYBENZIMIDAZOLE-5-BORONIC ACID, PINACOL ESTER, 2,3-Dihydro-2-oxo-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-benzimidazole
• IUPAC Name: 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-dihydrobenzimidazol-2-one
• InChI Key: LQVSXEXWXILGBH-UHFFFAOYSA-N
• Boiling Point: 304.6ºC at 760 mmHg
• Flash Point: 138ºC
• Density: 1.21g/cm³
• Exact Mass: 260.13300
• H-Bond Acceptor: 3
• H-Bond Donor: 2

Custom Q&A

What is the molecular formula of the compound?

The molecular formula of the compound is C13H17BN2O3.

What is the molecular weight of the compound?

The molecular weight of the compound is 260.10 g/mol.

What is the IUPAC name of the compound?

The IUPAC name of the compound is 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-dihydrobenzimidazol-2-one.

What is the InChI of the compound?

The InChI of the compound is 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).

What is the InChIKey of the compound?

The InChIKey of the compound is LQVSXEXWXILGBH-UHFFFAOYSA-N.

What is the canonical SMILES of the compound?

The canonical SMILES of the compound is B1(OC(C(O1)(C)C)(C)C)C2=CC3=C(C=C2)NC(=O)N3.

What is the CAS number of the compound?

The CAS number of the compound is 710348-69-9.

What is the European Community (EC) number of the compound?

The European Community (EC) number of the compound is 686-739-5.

What is the hydrogen bond donor count of the compound?

The hydrogen bond donor count of the compound is 2.

What is the hydrogen bond acceptor count of the compound?

The hydrogen bond acceptor count of the compound is 3.

Synthetic Use

Upstream Synthesis Route 1

• 39513-26-3
• 73183-34-3

• 710348-69-9

Reference: [1] Patent: WO2004/52847, 2004, A2, . Location in patent: Page 298

Upstream Synthesis Route 2

• 851883-08-4
• 530-62-1

• 710348-69-9

Reference: [1] Patent: WO2016/176457, 2016, A1, . Location in patent: Page/Page column 97

Upstream Synthesis Route 3

• 851883-08-4
• 32315-10-9

• 710348-69-9

Reference: [1] Journal of Medicinal Chemistry, 2009, vol. 52, # 24, p. 8010 - 8024

Upstream Synthesis Route 4

• 39513-26-3
• 73183-34-3

• 710348-69-9

Reference: [1]Patent: CN110003171,2019,A .Location in patent: Paragraph 0185-0186; 0190-0193