Bryonamide A - ≥98% , CAS No.75268-14-3

CAS: 75268-14-3 Cat. No.: B696025 Peso molecular: 181.19 Número EC: 154-576-4 PubChem CID: 156588

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Especificaciones y pureza

≥98%

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥98%

Propiedades del producto

• ALogP: -0.2

Nombres e identificadores

• Sonrisas canónicas: C1=CC(=CC=C1C(=O)NCCO)O
• IUPAC Name: 4-hydroxy-N-(2-hydroxyethyl)benzamide
• InChIKey: KSTDBMBMMLISJA-UHFFFAOYSA-N
• INCHI: 1S/C9H11NO3/c11-6-5-10-9(13)7-1-3-8(12)4-2-7/h1-4,11-12H,5-6H2,(H,10,13)
• Isómeros SMILES: C1=CC(=CC=C1C(=O)NCCO)O
• PubChem CID: 156588
• Peso molecular: 181.19

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzamides
• Alternative Parents: N-acylethanolamines Benzoyl derivatives 1-hydroxy-2-unsubstituted benzenoids Secondary carboxylic acid amides Primary alcohols Organopnictogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzamide - Benzoyl - N-acylethanolamine - 1-hydroxy-2-unsubstituted benzenoid - Phenol - Carboxamide group - Secondary carboxylic acid amide - Alkanolamine - Carboxylic acid derivative - Alcohol - Organooxygen compound - Organonitrogen compound - Primary alcohol - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Aromatic homomonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as benzamides. These are organic compounds containing a carboxamido substituent attached to a benzene ring.
• 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: 181.190 g/mol
• XLogP3: -0.200
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 181.074 Da
• Monoisotopic Mass: 181.074 Da
• Topological Polar Surface Area: 69.600 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 164.000
• 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