2-Guanidinobenzimidazole - ≥97% , CAS No.5418-95-1

CAS: 5418-95-1 Cat. No.: G467324 Molecular Weight: 175.19 EC Number: 226-527-8

GRADE & PURITY ≥97%

Synonyms

1-(1H-1,3-BENZIMIDAZOL-2-YL)GUANIDINE | 1-(1H-benzimidazol-2-yl)guanidine | FQ07TOI8GZ | AS-58345 | AKOS015898440 | EINECS 226-527-8 | GUANIDINE, (2-BENZIMIDAZOLYL)- | NSC10548 | NSC-10548 | 1-(1H-benzo[d]imidazol-2-yl)guanidine | EN300-24984 | NCI60_0055

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

Specifications

Synonyms

1-(1H-1, 3-BENZIMIDAZOL-2-YL)GUANIDINE | 1-(1H-benzimidazol-2-yl)guanidine | FQ07TOI8GZ | AS-58345 | AKOS015898440 | EINECS 226-527-8 | GUANIDINE, (2-BENZIMIDAZOLYL)- | NSC10548 | NSC-10548 | 1-(1H-benzo[d]imidazol-2-yl)guanidine | EN300-24984 | NCI60_0055

Specifications & Purity

≥97%

Storage

Store at 2-8°C, Argon charged

Shipped In

Wet ice

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

Purity

≥97%

Names and Identifiers

• Pubchem Sid: 504753544
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504753544
• Canonical Smiles: C1=CC=C2C(=C1)NC(=N2)N=C(N)N
• IUPAC Name: 2-(1H-benzimidazol-2-yl)guanidine
• InChIKey: JJWCTKUQWXYIIU-UHFFFAOYSA-N
• INCHI: 1S/C8H9N5/c9-7(10)13-8-11-5-3-1-2-4-6(5)12-8/h1-4H,(H5,9,10,11,12,13)
• Isomeric SMILES: C1=CC=C2C(=C1)NC(=N2)N=C(N)N
• Molecular Weight: 175.19
• Reaxy-Rn: 4674207
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=4674207&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 Guanidines Propargyl-type 1,3-dipolar organic compounds Azacyclic compounds Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzimidazole - Benzenoid - Heteroaromatic compound - Imidazole - Azole - Guanidine - Azacycle - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Organonitrogen 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: aminoimidazole

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

Chemical and Physical Properties

• Melt Point(°C): 242-244 °C
• Molecular Weight: 175.190 g/mol
• XLogP3: 0.100
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 175.086 Da
• Monoisotopic Mass: 175.086 Da
• Topological Polar Surface Area: 93.100 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 211.000
• 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