Tert-butyl 4-(1,3-benzothiazol-2-yl)piperidine-1-carboxylate - ≥98% , CAS No.1373879-28-7

CAS: 1373879-28-7 Cat. No.: T1028493 Peso molecular: 318.4 PubChem CID: 57521410

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Especificaciones y pureza

≥98%

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥98%

Nombres e identificadores

• Sonrisas canónicas: CC(C)(C)OC(=O)N1CCC(CC1)C2=NC3=CC=CC=C3S2
• IUPAC Name: tert-butyl 4-(1,3-benzothiazol-2-yl)piperidine-1-carboxylate
• InChIKey: RTBLGLFTLCLKRV-UHFFFAOYSA-N
• INCHI: 1S/C17H22N2O2S/c1-17(2,3)21-16(20)19-10-8-12(9-11-19)15-18-13-6-4-5-7-14(13)22-15/h4-7,12H,8-11H2,1-3H3
• Isómeros SMILES: CC(C)(C)OC(=O)N1CCC(CC1)C2=NC3=CC=CC=C3S2
• PubChem CID: 57521410
• Peso molecular: 318.4

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Benzothiazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Benzothiazoles
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzothiazoles
• Alternative Parents: Piperidinecarboxylic acids Benzenoids Thiazoles Heteroaromatic compounds Carbamate esters Tertiary amines Azacyclic compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 1,3-benzothiazole - Piperidinecarboxylic acid - Piperidine - Benzenoid - Azole - Heteroaromatic compound - Carbamic acid ester - Thiazole - Tertiary amine - Azacycle - Hydrocarbon derivative - Organic oxide - Organooxygen compound - Organonitrogen compound - Carbonyl group - Organic oxygen compound - Organic nitrogen compound - Amine - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as benzothiazoles. These are organic compounds containing a benzene fused to a thiazole ring (a five-membered ring with four carbon atoms, one nitrogen atom and one sulfur 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

Propiedades químicas y físicas

• Peso molecular: 318.400 g/mol
• XLogP3: 3.800
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 318.14 Da
• Monoisotopic Mass: 318.14 Da
• Topological Polar Surface Area: 70.700 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 402.000
• 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