3，5-Bis((tert-butoxycarbonyl)amino)benzoic acid - ≥97% , CAS No.133887-83-9

CAS: 133887-83-9 Cat. No.: B699524 Peso molecular: 352.39 PubChem CID: 1501844

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

Especificaciones y pureza

≥97%

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥97%

Nombres e identificadores

• Sonrisas canónicas: CC(C)(C)OC(=O)NC1=CC(=CC(=C1)C(=O)O)NC(=O)OC(C)(C)C
• IUPAC Name: 3,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid
• InChIKey: SSZRVVHPLPWQCW-UHFFFAOYSA-N
• INCHI: 1S/C17H24N2O6/c1-16(2,3)24-14(22)18-11-7-10(13(20)21)8-12(9-11)19-15(23)25-17(4,5)6/h7-9H,1-6H3,(H,18,22)(H,19,23)(H,20,21)
• Isómeros SMILES: CC(C)(C)OC(=O)NC1=CC(=CC(=C1)C(=O)O)NC(=O)OC(C)(C)C
• PubChem CID: 1501844
• Peso molecular: 352.39

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: Benzoic acids Benzoyl derivatives Carbamate esters Organic carbonic acids and derivatives Monocarboxylic acids and derivatives Carboxylic acids Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Phenylcarbamic acid ester - Benzoic acid or derivatives - Benzoic acid - Benzoyl - Carbamic acid ester - Carbonic acid derivative - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Organic nitrogen compound - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Carbonyl group - Organopnictogen compound - Organic oxygen compound - 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: 352.400 g/mol
• XLogP3: 2.600
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 7
• Exact Mass: 352.163 Da
• Monoisotopic Mass: 352.163 Da
• Topological Polar Surface Area: 114.000 Ų
• Heavy Atom Count: 25
• Formal Charge: 0
• Complexity: 468.000
• 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