2-((tert-Butoxycarbonyl)(methyl)amino)-5-chlorobenzoic acid - ≥95% , CAS No.886362-04-5

CAS: 886362-04-5 Cat. No.: T1043006 Peso molecular: 285.72 PubChem CID: 40429560

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Especificaciones y pureza

≥95%

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥95%

Nombres e identificadores

• Sonrisas canónicas: CC(C)(C)OC(=O)N(C)C1=C(C=C(C=C1)Cl)C(=O)O
• IUPAC Name: 5-chloro-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]benzoic acid
• InChIKey: XCSUEKNXBQVILR-UHFFFAOYSA-N
• INCHI: 1S/C13H16ClNO4/c1-13(2,3)19-12(18)15(4)10-6-5-8(14)7-9(10)11(16)17/h5-7H,1-4H3,(H,16,17)
• Isómeros SMILES: CC(C)(C)OC(=O)N(C)C1=C(C=C(C=C1)Cl)C(=O)O
• PubChem CID: 40429560
• Peso molecular: 285.72

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Benzene and substituted derivatives
      • Subclass Phenylcarbamic acid esters

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Phenylcarbamic acid esters
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylcarbamic acid esters
• Alternative Parents: Halobenzoic acids 3-halobenzoic acids Benzoic acids Benzoyl derivatives Chlorobenzenes Aryl chlorides Vinylogous amides Carbamate esters Tertiary amines Amino acids Carboxylic acids Organochlorides Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Phenylcarbamic acid ester - 3-halobenzoic acid or derivatives - Halobenzoic acid or derivatives - 3-halobenzoic acid - Halobenzoic acid - Benzoic acid or derivatives - Benzoic acid - Benzoyl - Halobenzene - Chlorobenzene - Aryl chloride - Aryl halide - Vinylogous amide - Carbamic acid ester - Amino acid - Amino acid or derivatives - Tertiary amine - Carboxylic acid derivative - Carboxylic acid - Hydrocarbon derivative - Organohalogen compound - Organochloride - Carbonyl group - Amine - Organic oxygen compound - Organic nitrogen compound - Organonitrogen compound - Organooxygen compound - Organic oxide - Aromatic homomonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as phenylcarbamic acid esters. These are ester derivatives of phenylcarbamic acids.
• 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: 285.720 g/mol
• XLogP3: 2.800
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 285.077 Da
• Monoisotopic Mass: 285.077 Da
• Topological Polar Surface Area: 66.800 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 353.000
• 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