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 Peso molecular: 192.18 Número EC: 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

Sinónimos

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-

Especificaciones y pureza

≥95%

Condiciones de almacenamiento de almacenamiento

Store at 2-8°C, Desiccated

Enviado en

Wet ice

Este producto requiere envío en cadena de frío. Los servicios terrestres y otros servicios económicos no están disponibles.

Pureza

≥95%

Nombres e identificadores

• Sonrisas canónicas: 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)
• Isómeros SMILES: COC(=O)C1=CC2=C(C=C1)NC(=O)N2
• Peso molecular: 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
    • Clase Benzimidazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: 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
• Descripción: 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

Propiedades químicas y físicas

• Punto de fusión (°C): 312-313°
• Peso molecular: 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