5-{[(tert-butoxy)carbonyl]amino}-2-chloropyridine-4-carboxylic acid - ≥97% , CAS No.171178-46-4

CAS: 171178-46-4 Cat. No.: T174941 Peso molecular: 272.69 PubChem CID: 10564144

GRADE & PURITY ≥97%

Synonyms

5-[(tert-butoxycarbonyl)amino]-2-chloropyridine-4-carboxylic acid | FT-0682827 | 5-((tert-Butoxycarbonyl)amino)-2-chloroisonicotinic acid | 5-{[(tert-butoxy)carbonyl]amino}-2-chloropyridine-4-carboxylic acid | SY066069 | 5-((tert-Butoxycarbonyl)amino)-2-c

Storage

Room temperature

Shipped In

Normal

Specifications

Sinónimos

5-[(tert-butoxycarbonyl)amino]-2-chloropyridine-4-carboxylic acid | FT-0682827 | 5-((tert-Butoxycarbonyl)amino)-2-chloroisonicotinic acid | 5-{[(tert-butoxy)carbonyl]amino}-2-chloropyridine-4-carboxylic acid | SY066069 | 5-((tert-Butoxycarbonyl)amino)-2-c

Especificaciones y pureza

≥97%

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥97%

Nombres e identificadores

• Pubchem Sid: 488196720
• Sonrisas canónicas: CC(C)(C)OC(=O)NC1=CN=C(C=C1C(=O)O)Cl
• IUPAC Name: 2-chloro-5-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-4-carboxylic acid
• InChIKey: KOSPRFUMGCNGFJ-UHFFFAOYSA-N
• INCHI: 1S/C11H13ClN2O4/c1-11(2,3)18-10(17)14-7-5-13-8(12)4-6(7)9(15)16/h4-5H,1-3H3,(H,14,17)(H,15,16)
• Isómeros SMILES: CC(C)(C)OC(=O)NC1=CN=C(C=C1C(=O)O)Cl
• PubChem CID: 10564144
• Peso molecular: 272.69

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Pyridines and derivatives
      • Subclass Pyridinecarboxylic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Pyridines and derivatives
• Subclass: Pyridinecarboxylic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Pyridinecarboxylic acids
• Alternative Parents: 2-halopyridines Aryl chlorides Vinylogous amides Heteroaromatic compounds Carbamate esters Carboxylic acids Azacyclic compounds Organonitrogen compounds Organochlorides Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Pyridine carboxylic acid - 2-halopyridine - Aryl chloride - Aryl halide - Carbamic acid ester - Heteroaromatic compound - Vinylogous amide - Carboxylic acid derivative - Carboxylic acid - Azacycle - Organooxygen compound - Organonitrogen compound - Organochloride - Organohalogen compound - Organic nitrogen compound - Carbonyl group - Organic oxide - Hydrocarbon derivative - Organic oxygen compound - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as pyridinecarboxylic acids. These are compounds containing a pyridine ring bearing a carboxylic acid 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

Propiedades químicas y físicas

• Peso molecular: 272.680 g/mol
• XLogP3: 2.500
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 4
• Exact Mass: 272.056 Da
• Monoisotopic Mass: 272.056 Da
• Topological Polar Surface Area: 88.500 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 329.000
• 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