6-Chloro-1H-benzoimidazole-2-carboxylic acid - ≥95% , CAS No.39811-14-8

CAS: 39811-14-8 Cat. No.: C184287 Molecular Weight: 196.59 EC Number: 803-768-2

GRADE & PURITY ≥95%

Synonyms

6-CHLORO-1H-1,3-BENZODIAZOLE-2-CARBOXYLIC ACID | AB28483 | 6-CHLORO-1H-BENZIMIDAZOLE-2-CARBOXYLIC ACID | F14476 | SY035232 | 5-Chloro-1H-benzo[d]imidazole-2-carboxylicacid | 6-Chloro-1H-benzoimidazole-2-carboxylic acid, AldrichCPR | FT-0761093 | BB 022034

Storage

Store at 2-8°C,Protected from light,Argon charged

Shipped In

Wet ice

Specifications

Synonyms

6-CHLORO-1H-1, 3-BENZODIAZOLE-2-CARBOXYLIC ACID | AB28483 | 6-CHLORO-1H-BENZIMIDAZOLE-2-CARBOXYLIC ACID | F14476 | SY035232 | 5-Chloro-1H-benzo[d]imidazole-2-carboxylicacid | 6-Chloro-1H-benzoimidazole-2-carboxylic acid, AldrichCPR | FT-0761093 | BB 022034

Specifications & Purity

≥95%

Storage

Store at 2-8°C, Protected from light, Argon charged

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C1=CC2=C(C=C1Cl)NC(=N2)C(=O)O
• IUPAC Name: 6-chloro-1H-benzimidazole-2-carboxylic acid
• InChIKey: NZIHMSYSZRFUQJ-UHFFFAOYSA-N
• INCHI: 1S/C8H5ClN2O2/c9-4-1-2-5-6(3-4)11-7(10-5)8(12)13/h1-3H,(H,10,11)(H,12,13)
• Isomeric SMILES: C1=CC2=C(C=C1Cl)NC(=N2)C(=O)O
• Molecular Weight: 196.59
• Reaxy-Rn: 4312291
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=4312291&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Benzimidazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Benzimidazoles
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzimidazoles
• Alternative Parents: Benzenoids Aryl chlorides Imidazoles Heteroaromatic compounds Carboxylic acids Azacyclic compounds Organooxygen compounds Organonitrogen compounds Organochlorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzimidazole - Aryl chloride - Aryl halide - Benzenoid - Azole - Heteroaromatic compound - Imidazole - Carboxylic acid derivative - Carboxylic acid - Azacycle - Organohalogen compound - Organic oxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organochloride - Organonitrogen compound - Organooxygen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as benzimidazoles. These are organic compounds containing a benzene ring fused to an imidazole ring (five member ring containing a nitrogen atom, 4 carbon atoms, and two double bonds).
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Associated Targets(non-human)

Grin1 Glutamate NMDA receptor (6467 Activities)

Discover Target: Grin1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mechanisms of Action

Chemical and Physical Properties

• Molecular Weight: 196.590 g/mol
• XLogP3: 2.100
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 196.004 Da
• Monoisotopic Mass: 196.004 Da
• Topological Polar Surface Area: 66.000 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 224.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1