5-Benzimidazolecarboxylic acid - ≥98% , CAS No.15788-16-6

CAS: 15788-16-6 Cat. No.: B107472 Molecular Weight: 162.15 Beilstein Registry Number: 25(3/4)817 EC Number: 605-112-9

GRADE & PURITY ≥98%

Synonyms

FT-0620037 | AM20050363 | COYPLDIXZODDDL-UHFFFAOYSA- | 3H-benzoimidazole-5-carboxylic acid | SCHEMBL5946 | AKOS000119390 | HY-W002064 | 9-(4-acetoxy-3-acetoxymethyl-but-1-yl)-2-amino-6-chloropurine | MFCD00011555 | 1H-BENZOIMIDAZOLE-6-CARBOXYLIC ACID | 1H

Storage

Room temperature

Shipped In

Normal

Overview

Drug-specific monoclonal antibodies were produced against the very small drug hapten, 5-benzimidazolecarboxylic acid.
5-Benzimidazolecarboxylic acid has been used in the preparation of: ? 1H-benzoimidazole-5-carboxylic acid benzotriazol-1-yl ester. ? piperidin-1-yl(1-m-tolyl-1H-benzo[d]imidazol-5-yl)methanone.

Specifications

Synonyms

FT-0620037 | AM20050363 | COYPLDIXZODDDL-UHFFFAOYSA- | 3H-benzoimidazole-5-carboxylic acid | SCHEMBL5946 | AKOS000119390 | HY-W002064 | 9-(4-acetoxy-3-acetoxymethyl-but-1-yl)-2-amino-6-chloropurine | MFCD00011555 | 1H-BENZOIMIDAZOLE-6-CARBOXYLIC ACID | 1H

Specifications & Purity

≥98%

Storage

Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 488189903
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488189903
• Canonical Smiles: C1=CC2=C(C=C1C(=O)O)NC=N2
• IUPAC Name: 3H-benzimidazole-5-carboxylic acid
• InChIKey: COYPLDIXZODDDL-UHFFFAOYSA-N
• INCHI: 1S/C8H6N2O2/c11-8(12)5-1-2-6-7(3-5)10-4-9-6/h1-4H,(H,9,10)(H,11,12)
• Isomeric SMILES: C1=CC2=C(C=C1C(=O)O)NC=N2
• WGK Germany: 3
• Molecular Weight: 162.15
• Beilstein: 25(3/4)817
• Reaxy-Rn: 511612
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=511612&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 Imidazoles Heteroaromatic compounds Monocarboxylic acids and derivatives Carboxylic acids Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzimidazole - Benzenoid - Azole - Imidazole - Heteroaromatic compound - Carboxylic acid derivative - Carboxylic acid - Azacycle - Monocarboxylic acid or derivatives - Organic nitrogen compound - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen 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(Human)

DHFR Tclin Dihydrofolate reductase (3072 Activities)

Discover Target: DHFR

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

SLC6A1 Tclin GABA transporter 1 (308 Activities)

Discover Target: SLC6A1

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

ALAD Tbio Porphobilinogen synthase (58 Activities)

Discover Target: ALAD

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

SLC6A11 Tchem GABA transporter 3 (176 Activities)

Discover Target: SLC6A11

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

Associated Targets(non-human)

Slc6a11 GABA transporter 4 (930 Activities)

Discover Target: Slc6a11

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

Delta-aminolevulinic acid dehydratase (19 Activities)

Explore this target

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

Mechanisms of Action

Chemical and Physical Properties

• Sensitivity: Light sensitive
• Melt Point(°C): >300°C
• Molecular Weight: 162.150 g/mol
• XLogP3: 1.300
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 162.043 Da
• Monoisotopic Mass: 162.043 Da
• Topological Polar Surface Area: 66.000 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 195.000
• 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

References

1. Tiantian Zuo, Tianxu Fang, Jun Zhang, Jie Yang, Rui Xu, Zhihua Wang, Huizi Deng, Qi Shen.  (2021)  pH-Sensitive Molecular-Switch-Containing Polymer Nanoparticle for Breast Cancer Therapy with Ferritinophagy-Cascade Ferroptosis and Tumor Immune Activation.  Advanced Healthcare Materials,  10  (21): (2100683).  [PMID:34535975] [10.1002/adhm.202100683]

2. Jun Zhang, Tiantian Zuo, Jie Yang, Zongwei Hu, Zhihua Wang, Rui Xu, Siyu Ma, Yawen Wei, Qi Shen.  (2021)  Hierarchically Releasing Bio-Responsive Nanoparticles for Complete Tumor Microenvironment Modulation via TGF-β Pathway Inhibition and TAF Reduction.  ACS Applied Materials & Interfaces,      [PMID:33423468] [10.1021/acsami.0c18545]

3. Liu Hongmei, Chang Hong, Lv Jia, Jiang Cong, Li Zhenxi, Wang Fei, Wang Hui, Wang Mingming, Liu Chongyi, Wang Xinyu, Shao Naimin, He Bingwei, Shen Wanwan, Zhang Qiang, Cheng Yiyun.  (2016)  Screening of efficient siRNA carriers in a library of surface-engineered dendrimers.  Scientific Reports,  6  (1): (1-11).  [PMID:27121799] [10.1038/srep25069]