N-Benzo[1,3]dioxol-5-yl-succinamic acid - ≥95% , CAS No.313393-56-5

CAS: 313393-56-5 Cat. No.: N1061646 Peso molecular: 237.21 PubChem CID: 785912

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: C1OC2=C(O1)C=C(C=C2)NC(=O)CCC(=O)O
• IUPAC Name: 4-(1,3-benzodioxol-5-ylamino)-4-oxobutanoic acid
• InChIKey: JMRKAGGCXDQMTC-UHFFFAOYSA-N
• INCHI: 1S/C11H11NO5/c13-10(3-4-11(14)15)12-7-1-2-8-9(5-7)17-6-16-8/h1-2,5H,3-4,6H2,(H,12,13)(H,14,15)
• Isómeros SMILES: C1OC2=C(O1)C=C(C=C2)NC(=O)CCC(=O)O
• PubChem CID: 785912
• Peso molecular: 237.21

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Benzodioxoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Benzodioxoles
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzodioxoles
• Alternative Parents: N-arylamides Fatty amides Benzenoids Secondary carboxylic acid amides Oxacyclic compounds Monocarboxylic acids and derivatives Carboxylic acids Acetals Organopnictogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzodioxole - N-arylamide - Fatty amide - Benzenoid - Fatty acyl - Carboxamide group - Secondary carboxylic acid amide - Acetal - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Oxacycle - Carbonyl group - Organopnictogen compound - Organic nitrogen compound - Organonitrogen compound - Organooxygen compound - Organic oxide - Hydrocarbon derivative - Organic oxygen compound - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as benzodioxoles. These are organic compounds containing a benzene ring fused to either isomers of dioxole. Dioxole is a five-membered unsaturated ring of two oxygen atoms and three carbon atoms.
• 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: 237.210 g/mol
• XLogP3: 0.200
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 4
• Exact Mass: 237.064 Da
• Monoisotopic Mass: 237.064 Da
• Topological Polar Surface Area: 84.900 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 306.000
• 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