Ethyl 1-trityl-1H-imidazole-4-carboxylate - ≥98% , CAS No.53525-60-3

CAS: 53525-60-3 Cat. No.: E185057 Molecular Weight: 382.5

GRADE & PURITY ≥98%

Synonyms

Ethyl 1-trityl-1H-imidazole-4-carboxylate | AB23237 | SCHEMBL8070031 | ethyl 1-tritylimidazole-4-carboxylate | AMY6949 | 4-Imidazolic acid, 1-triphenylmethyl-, ethyl ester | MFCD06204799 | C25H22N2O2 | DTXSID00347129 | AKOS015839048 | Imidazole-4-carboxyl

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

Ethyl 1-trityl-1H-imidazole-4-carboxylate | AB23237 | SCHEMBL8070031 | ethyl 1-tritylimidazole-4-carboxylate | AMY6949 | 4-Imidazolic acid, 1-triphenylmethyl-, ethyl ester | MFCD06204799 | C25H22N2O2 | DTXSID00347129 | AKOS015839048 | Imidazole-4-carboxyl

Specifications & Purity

≥98%

Storage

Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Canonical Smiles: CCOC(=O)C1=CN(C=N1)C(C2=CC=CC=C2)(C3=CC=CC=C3)C4=CC=CC=C4
• IUPAC Name: ethyl 1-tritylimidazole-4-carboxylate
• InChIKey: KXDKACKOPKUCBU-UHFFFAOYSA-N
• INCHI: 1S/C25H22N2O2/c1-2-29-24(28)23-18-27(19-26-23)25(20-12-6-3-7-13-20,21-14-8-4-9-15-21)22-16-10-5-11-17-22/h3-19H,2H2,1H3
• Isomeric SMILES: CCOC(=O)C1=CN(C=N1)C(C2=CC=CC=C2)(C3=CC=CC=C3)C4=CC=CC=C4
• Molecular Weight: 382.5
• Reaxy-Rn: 700986
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=700986&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Triphenyl compounds

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Triphenyl compounds
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Triphenyl compounds
• Alternative Parents: Carbonylimidazoles N-substituted imidazoles Benzene and substituted derivatives Vinylogous amides Heteroaromatic compounds Carboxylic acid esters Monocarboxylic acids and derivatives Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Triphenyl compound - Imidazole-4-carbonyl group - Monocyclic benzene moiety - N-substituted imidazole - Azole - Heteroaromatic compound - Vinylogous amide - Imidazole - Carboxylic acid ester - Carboxylic acid derivative - Azacycle - Organoheterocyclic compound - Monocarboxylic acid or derivatives - Organic nitrogen compound - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as triphenyl compounds. These are aromatic compounds containing a triphenyl moiety.
• 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: 382.500 g/mol
• XLogP3: 5.300
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 7
• Exact Mass: 382.168 Da
• Monoisotopic Mass: 382.168 Da
• Topological Polar Surface Area: 44.100 Ų
• Heavy Atom Count: 29
• Formal Charge: 0
• Complexity: 473.000
• 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