Methyl 2-amino-1H-benzimidazole-5-carboxylate - ≥95% , CAS No.106429-38-3

CAS: 106429-38-3 Cat. No.: M179080 Molecular Weight: 191.2 EC Number: 976-288-5

GRADE & PURITY ≥95%

Synonyms

methyl 2-amino-1H-1,3-benzodiazole-6-carboxylate | methyl 2-amino-3H-benzo[d]imidazole-5-carboxylate | NSC-771644 | Reveal NM | EN300-3491116 | SY016581 | methyl 2-amino-1H-1,3-benzodiazole-5-carboxylate | Methyl2-amino-1H-benzo[d]imidazole-5-carboxylate

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

methyl 2-amino-1H-1, 3-benzodiazole-6-carboxylate | methyl 2-amino-3H-benzo[d]imidazole-5-carboxylate | NSC-771644 | Reveal NM | EN300-3491116 | SY016581 | methyl 2-amino-1H-1, 3-benzodiazole-5-carboxylate | Methyl2-amino-1H-benzo[d]imidazole-5-carboxylate

Specifications & Purity

≥95%

Storage

Room temperature

Shipped In

Normal

Purity

≥95%

Names and Identifiers

• Pubchem Sid: 488199554
• Canonical Smiles: COC(=O)C1=CC2=C(C=C1)N=C(N2)N
• IUPAC Name: methyl 2-amino-3H-benzimidazole-5-carboxylate
• InChIKey: WHVPFOLJDWVLSZ-UHFFFAOYSA-N
• INCHI: 1S/C9H9N3O2/c1-14-8(13)5-2-3-6-7(4-5)12-9(10)11-6/h2-4H,1H3,(H3,10,11,12)
• Isomeric SMILES: COC(=O)C1=CC2=C(C=C1)N=C(N2)N
• Molecular Weight: 191.2
• Reaxy-Rn: 34451874
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=34451874&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 Aminoimidazoles Methyl esters Heteroaromatic compounds Amino acids and derivatives Azacyclic compounds Primary amines Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzimidazole - Aminoimidazole - Benzenoid - Azole - Imidazole - Methyl ester - Heteroaromatic compound - Amino acid or derivatives - Carboxylic acid ester - Carboxylic acid derivative - Azacycle - Organic nitrogen compound - Primary amine - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Amine - Organic oxide - Hydrocarbon derivative - 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

Chemical and Physical Properties

• Molecular Weight: 191.190 g/mol
• XLogP3: 1.100
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 191.069 Da
• Monoisotopic Mass: 191.069 Da
• Topological Polar Surface Area: 81.000 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 234.000
• 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