Bryonamide B - ≥97% , CAS No.5942-25-6

CAS: 5942-25-6 Cat. No.: B941960 PubChem CID: 13724158

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: COC1=C(C=CC(=C1)C(=O)NCCO)O
• IUPAC Name: 4-hydroxy-N-(2-hydroxyethyl)-3-methoxybenzamide
• InChIKey: JDMYVMZSGKUWLR-UHFFFAOYSA-N
• INCHI: 1S/C10H13NO4/c1-15-9-6-7(2-3-8(9)13)10(14)11-4-5-12/h2-3,6,12-13H,4-5H2,1H3,(H,11,14)
• Isómeros SMILES: COC1=C(C=CC(=C1)C(=O)NCCO)O
• PubChem CID: 13724158

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Phenols
      • Subclass Methoxyphenols

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Phenols
• Subclass: Methoxyphenols
• Intermediate Tree Nodes: Not available
• Direct Parent: Methoxyphenols
• Alternative Parents: Benzamides Phenoxy compounds N-acylethanolamines Methoxybenzenes Benzoyl derivatives Anisoles Alkyl aryl ethers 1-hydroxy-2-unsubstituted benzenoids Secondary carboxylic acid amides Primary alcohols Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Methoxyphenol - Benzamide - Benzoic acid or derivatives - Anisole - Phenoxy compound - Benzoyl - N-acylethanolamine - Phenol ether - Methoxybenzene - Alkyl aryl ether - 1-hydroxy-2-unsubstituted benzenoid - Monocyclic benzene moiety - Carboxamide group - Secondary carboxylic acid amide - Ether - Carboxylic acid derivative - Alkanolamine - Organonitrogen compound - Alcohol - Organic oxide - Organic oxygen compound - Primary alcohol - Organic nitrogen compound - Hydrocarbon derivative - Organooxygen compound - Aromatic homomonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as methoxyphenols. These are compounds containing a methoxy group attached to the benzene ring of a phenol moiety.
• 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: 211.210 g/mol
• XLogP3: 0.500
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 211.084 Da
• Monoisotopic Mass: 211.084 Da
• Topological Polar Surface Area: 78.800 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 210.000
• 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