tert-Butyl (5-aminobenzo[d]isoxazol-3-yl)carbamate - ≥95% , CAS No.380629-73-2

CAS: 380629-73-2 Cat. No.: T732604 Molecular Weight: 249.27 PubChem CID: 45789880

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)NC1=NOC2=C1C=C(C=C2)N
• IUPAC Name: tert-butyl N-(5-amino-1,2-benzoxazol-3-yl)carbamate
• InChIKey: VKHZQNDFOLJRBM-UHFFFAOYSA-N
• INCHI: 1S/C12H15N3O3/c1-12(2,3)17-11(16)14-10-8-6-7(13)4-5-9(8)18-15-10/h4-6H,13H2,1-3H3,(H,14,15,16)
• Isomeric SMILES: CC(C)(C)OC(=O)NC1=NOC2=C1C=C(C=C2)N
• PubChem CID: 45789880
• Molecular Weight: 249.27

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Benzisoxazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Benzisoxazoles
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzisoxazoles
• Alternative Parents: Imidolactams Benzenoids Isoxazoles Heteroaromatic compounds Carbamate esters Oxacyclic compounds Azacyclic compounds Primary amines Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzisoxazole - Benzenoid - Imidolactam - Azole - Isoxazole - Carbamic acid ester - Heteroaromatic compound - Oxacycle - Azacycle - Hydrocarbon derivative - Primary amine - Organooxygen compound - Organonitrogen compound - Organic oxide - Carbonyl group - Organic oxygen compound - Organic nitrogen compound - Amine - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as benzisoxazoles. These are aromatic compounds containing a benzene ring fused to an isoxazole ring. Isoxazole is five-membered ring with three carbon atoms, and an oxygen atom next to a nitrogen atom.
• 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: 249.270 g/mol
• XLogP3: 1.900
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 249.111 Da
• Monoisotopic Mass: 249.111 Da
• Topological Polar Surface Area: 90.400 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 316.000
• 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