Methyl 2-oxo-2,3-dihydro-1H-benzo[d]imidazole-5-carboxylate - ≥95% , CAS No.106429-57-6

CAS: 106429-57-6 Cat. No.: M586290 Molecular Weight: 192.18 EC Number: 867-387-3

GRADE & PURITY ≥95%

Synonyms

CCG-339693 | methyl 2-oxo-2,3-dihydro-1h-benzimidazole-5-carboxylate | 2-oxo-2,3-dihydro-1H-benzimidazole-5-carboxylic acid methyl ester | EN300-96163 | methyl 2-oxo-1,3-dihydrobenzimidazole-5-carboxylate | DTXSID60438522 | BP-20127 | J-522056 | Methyl 2-

Storage

Store at 2-8°C,Desiccated

Shipped In

Wet ice

Specifications

Synonyms

CCG-339693 | methyl 2-oxo-2, 3-dihydro-1h-benzimidazole-5-carboxylate | 2-oxo-2, 3-dihydro-1H-benzimidazole-5-carboxylic acid methyl ester | EN300-96163 | methyl 2-oxo-1, 3-dihydrobenzimidazole-5-carboxylate | DTXSID60438522 | BP-20127 | J-522056 | Methyl 2-

Specifications & Purity

≥95%

Storage

Store at 2-8°C, Desiccated

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: COC(=O)C1=CC2=C(C=C1)NC(=O)N2
• IUPAC Name: methyl 2-oxo-1,3-dihydrobenzimidazole-5-carboxylate
• InChIKey: KZBROPAHLBJQQC-UHFFFAOYSA-N
• INCHI: 1S/C9H8N2O3/c1-14-8(12)5-2-3-6-7(4-5)11-9(13)10-6/h2-4H,1H3,(H2,10,11,13)
• Isomeric SMILES: COC(=O)C1=CC2=C(C=C1)NC(=O)N2
• Molecular Weight: 192.18
• Reaxy-Rn: 169293
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=169293&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 Methyl esters Imidazoles Heteroaromatic compounds Ureas Azacyclic compounds Organooxygen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzimidazole - Benzenoid - Azole - Imidazole - Methyl ester - Heteroaromatic compound - Carboxylic acid ester - Urea - Carboxylic acid derivative - Azacycle - Organic nitrogen compound - Organooxygen compound - Organonitrogen compound - Organic oxide - Organic oxygen compound - 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

• Melt Point(°C): 312-313°
• Molecular Weight: 192.170 g/mol
• XLogP3: 0.400
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 192.053 Da
• Monoisotopic Mass: 192.053 Da
• Topological Polar Surface Area: 67.400 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 267.000
• 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