tert-Butyl 5-iodo-1H-benzo[d]imidazole-1-carboxylate - ≥95% , CAS No.705262-62-0

CAS: 705262-62-0 Cat. No.: T1020388 Molecular Weight: 344.150

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CC(C)(C)OC(=O)N1C=NC2=C1C=CC(=C2)I
• IUPAC Name: tert-butyl 5-iodobenzimidazole-1-carboxylate
• InChIKey: JCLOZQWFPPQKMX-UHFFFAOYSA-N
• INCHI: 1S/C12H13IN2O2/c1-12(2,3)17-11(16)15-7-14-9-6-8(13)4-5-10(9)15/h4-7H,1-3H3
• Molecular Weight: 344.150

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: Carbonylimidazoles N-substituted imidazoles Benzenoids Aryl iodides Heteroaromatic compounds Organic carbonic acids and derivatives Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organoiodides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzimidazole - Imidazole-1-carbonyl group - Aryl halide - Aryl iodide - N-substituted imidazole - Benzenoid - Azole - Imidazole - Heteroaromatic compound - Carbonic acid derivative - Azacycle - Organonitrogen compound - Organoiodide - Organohalogen compound - Hydrocarbon derivative - Organic nitrogen compound - Organic oxide - Organopnictogen compound - Organooxygen compound - Organic oxygen 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: 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: 344.150 g/mol
• XLogP3: 3.400
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 344.002 Da
• Monoisotopic Mass: 344.002 Da
• Topological Polar Surface Area: 44.100 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 303.000
• 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