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530646

1H-Benzimidazole-2-sulfonic acid

Name: 1<I>H</I>-Benzimidazole-2-sulfonic acid
Brand: ALDRICH

98%

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About This Item

Empirical Formula (Hill Notation):

C₇H₆N₂O₃S

CAS Number:

40828-54-4

Molecular Weight:

198.20

UNSPSC Code:

12352100

PubChem Substance ID:

24877765

MDL number:

MFCD00100972

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Properties

assay

98%

mp

116-119 °C (lit.)

SMILES string

OS(=O)(=O)c1nc2ccccc2[nH]1

InChI

1S/C7H6N2O3S/c10-13(11,12)7-8-5-3-1-2-4-6(5)9-7/h1-4H,(H,8,9)(H,10,11,12)

InChI key

GWXQTTKUYBEZBP-UHFFFAOYSA-N

Description

General description

1H-Benzimidazole-2-sulfonic acid (BISA) is a glutamate racemase (GR) inhibitor. It is a promising candidate for developing antibacterial drugs. BISA can be prepared by the oxidation of 1H-benzimidazole-2-thiol using hydrogen peroxide in the presence of potassium hydroxide.

pictograms

GHS05

signalword

Danger

hcodes

H314

pcodes

P260 - P280 - P303 + P361 + P353 - P304 + P340 + P310 - P305 + P351 + P338 - P363

Hazard Classifications

Skin Corr. 1B

Storage Class

8A - Combustible corrosive hazardous materials

wgk

WGK 3

flash_point_f

Not applicable

flash_point_c

Not applicable

ppe

Eyeshields, Faceshields, Gloves, type P3 (EN 143) respirator cartridges

Regulatory Information

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In silico Optimization of a Fragment-Based Hit Yields Biologically Active, High-Efficiency Inhibitors for Glutamate Racemase.

Whalen KL, et al.

ChemMedChem, 8(10), 1681-1689 (2013)

Flooding enzymes: quantifying the contributions of interstitial water and cavity shape to ligand binding using extended linear response free energy calculations.