Boronic acid, B-[3-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]-

CAS

913836-04-1

Catalog Number

ACM913836041

Category

Other Products

Molecular Weight

203.99036

Molecular Formula

C9H9 B N2 O3

MSDS COA Spec Sheet

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Specification

Synonyms

2-(3-Boronophenyl)-5-Methyl-1,3,4-Oxadiazole, 913836-04-1, 3-(5-methyl-1,3,4-oxadiazol-2-yl)phenylboronic acid, (3-(5-Methyl-1,3,4-oxadiazol-2-yl)phenyl)boronic acid, ACMC-209rao, AC1Q2PXZ, SureCN782120, CTK3I6411, MolPort-001-767-701, WT844, ANW-39646, OR3585, AKOS015833670, AG-H-74974, AK-91633, KB-14308, FT-0687766, X6259, A-3905, I14-24575

IUPAC Name

[3-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]boronic acid

Canonical SMILES

B(C1=CC(=CC=C1)C2=NN=C(O2)C)(O)O

InChI Key

GXJXMCCAPBQQHR-UHFFFAOYSA-N

Boiling Point

447.8ºC at 760 mmHg

Melting Point

160-162ºC

Flash Point

224.7ºC

Density

1.34g/cm³

Exact Mass

204.07100

Hazard Statements

H-Bond Acceptor

H-Bond Donor

What is the molecular formula of Boronic acid?

The molecular formula of Boronic acid is C9H9BN2O3.

What is the molecular weight of Boronic acid?

The molecular weight of Boronic acid is 203.99 g/mol.

What is the IUPAC name of Boronic acid?

The IUPAC name of Boronic acid is [3-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]boronic acid.

What is the Canonical SMILES representation of Boronic acid?

The Canonical SMILES representation of Boronic acid is B(C1=CC(=CC=C1)C2=NN=C(O2)C)(O)O.

How many hydrogen bond donor counts does Boronic acid have?

Boronic acid has 2 hydrogen bond donor counts.

How many hydrogen bond acceptor counts does Boronic acid have?

Boronic acid has 5 hydrogen bond acceptor counts.

What is the exact mass of Boronic acid?

The exact mass of Boronic acid is 204.0706223 g/mol.

How many rotatable bond counts does Boronic acid have?

Boronic acid has 2 rotatable bond counts.

What is the topological polar surface area of Boronic acid?

The topological polar surface area of Boronic acid is 79.4 Å².

Is Boronic acid a canonical compound according to PubChem?

Yes, Boronic acid is a canonicalized compound according to PubChem.

Downstream Synthesis Route 1

1217340-76-5
913836-04-1

1217339-35-9

Reference: [1]Current Patent Assignee: BRISTOL-MYERS SQUIBB CO - WO2011/112191, 2011, A1
Location in patent: Page/Page column 217

Downstream Synthesis Route 2

913836-04-1
1390665-75-4

1390666-38-2

Reference: [1]Mitachi, Katsuhiko; Salinas, Yandira G.; Connelly, Michele; Jensen, Nicholas; Ling, Taotao; Rivas, Fatima
[Bioorganic and Medicinal Chemistry Letters, 2012, vol. 22, # 14, p. 4536 - 4539]

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

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