N-tert-Butoxycarbonylimidazole - ≥98% , CAS No.49761-82-2

CAS: 49761-82-2 Cat. No.: T123182 Molecular Weight: 168.2 EC Number: 256-475-1 PubChem CID: 521262

GRADE & PURITY ≥98%

Synonyms

1-(tert-Butoxycarbonyl)imidazole | AB01144 | EINECS 256-475-1 | B0916 | AKOS015838311 | InChI=1/C8H12N2O2/c1-8(2,3)12-7(11)10-5-4-9-6-10/h4-6H,1-3H | N-tert-Butoxycarbonylimidazole | tert-Butyl 1H-imidazole-1-carboxylate | IMIDAZOLE-1-CARBOXYLIC ACID TERT

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Synonyms

1-(tert-Butoxycarbonyl)imidazole | AB01144 | EINECS 256-475-1 | B0916 | AKOS015838311 | InChI=1/C8H12N2O2/c1-8(2, 3)12-7(11)10-5-4-9-6-10/h4-6H, 1-3H | N-tert-Butoxycarbonylimidazole | tert-Butyl 1H-imidazole-1-carboxylate | IMIDAZOLE-1-CARBOXYLIC ACID TERT

Specifications & Purity

≥98%

Storage

Store at 2-8°C

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 504759096
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504759096
• Canonical Smiles: CC(C)(C)OC(=O)N1C=CN=C1
• IUPAC Name: tert-butyl imidazole-1-carboxylate
• InChIKey: MTBKGWHHOBJMHJ-UHFFFAOYSA-N
• INCHI: 1S/C8H12N2O2/c1-8(2,3)12-7(11)10-5-4-9-6-10/h4-6H,1-3H3
• Isomeric SMILES: CC(C)(C)OC(=O)N1C=CN=C1
• WGK Germany: 3
• PubChem CID: 521262
• Molecular Weight: 168.2
• Reaxy-Rn: 607792

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 Organic carbonic acids and derivatives Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Imidazole-1-carbonyl group - N-substituted imidazole - Heteroaromatic compound - Carbonic acid derivative - Azacycle - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen 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

• Flash Point(°F): 235.4 °F
• Flash Point(°C): 113 °C
• Boil Point(°C): 64°C/1mmHg
• Melt Point(°C): 46°C
• Molecular Weight: 168.190 g/mol
• XLogP3: 1.000
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 168.09 Da
• Monoisotopic Mass: 168.09 Da
• Topological Polar Surface Area: 44.100 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 174.000
• 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