1-Boc-4-iodo-1H-imidazole - ≥97% , CAS No.840481-77-8

CAS: 840481-77-8 Cat. No.: B1037433 PubChem CID: 59656633

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

Specifications & Purity

≥97%

Storage

Room temperature

Purity

≥97%

Names and Identifiers

• Canonical Smiles: CC(C)(C)OC(=O)N1C=C(N=C1)I
• IUPAC Name: tert-butyl 4-iodoimidazole-1-carboxylate
• InChIKey: GRUJHCRLXRVGRX-UHFFFAOYSA-N
• INCHI: 1S/C8H11IN2O2/c1-8(2,3)13-7(12)11-4-6(9)10-5-11/h4-5H,1-3H3
• Isomeric SMILES: CC(C)(C)OC(=O)N1C=C(N=C1)I
• Alternate CAS: 840481-77-8
• PubChem CID: 59656633

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Azoles
      • Subclass Imidazoles
        • Level5 Substituted imidazoles
          • Level6 Carbonylimidazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Azoles
• Subclass: Imidazoles
• Intermediate Tree Nodes: Substituted imidazoles
• Direct Parent: Carbonylimidazoles
• Alternative Parents: N-substituted imidazoles Heteroaromatic compounds Carbamate esters Organic carbonic acids and derivatives Vinyl iodides Propargyl-type 1,3-dipolar organic compounds Iodoalkenes Carboximidamides Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organoiodides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Imidazole-1-carbonyl group - N-substituted imidazole - Heteroaromatic compound - Carbamic acid ester - Carbonic acid derivative - Azacycle - Iodoalkene - Haloalkene - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Carboximidamide - Vinyl iodide - Vinyl halide - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organoiodide - Organohalogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as carbonylimidazoles. These are substituted imidazoles in which the imidazole ring bears a carbonyl group.
• 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: 294.090 g/mol
• XLogP3: 2.000
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 293.987 Da
• Monoisotopic Mass: 293.987 Da
• Topological Polar Surface Area: 44.100 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 203.000
• 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