Danshensu - ≥98% , CAS No.76822-21-4

CAS: 76822-21-4 Cat. No.: D342155 Formule: C₉H₁₀O₅ Poids moléculaire: 198.18 Numéro CE: 804-698-5

GRADE & PURITY ≥98%

Synonyms

CCG-266569 | Dan shen suan A;Salvianic acid A | Salianic acid A | A865407 | AKOS006328573 | AS-67314 | Salvianic acid A | BENZENEPROPANOIC ACID, .ALPHA.,3,4-TRIHYDROXY-, (.ALPHA.R)- | MFCD09750417 | BCP28285 | Benzenepropanoic acid, a,3,4-trihydroxy-, (aR

Storage

Protected from light,Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Synonymes

CCG-266569 | Dan shen suan A;Salvianic acid A | Salianic acid A | A865407 | AKOS006328573 | AS-67314 | Salvianic acid A | BENZENEPROPANOIC ACID, .ALPHA.,3,4-TRIHYDROXY-, (.ALPHA.R)- | MFCD09750417 | BCP28285 | Benzenepropanoic acid, a,3,4-trihydroxy-, (aR

Spécifications et pureté

≥98%

Conditions de stockage de stockage

Protected from light,Store at -20°C

Expédié en

Ice chest + Ice pads

Ce produit nécessite l'expédition en chaîne froide. Les services terrestres et autres services économiques ne sont pas disponibles.

Pureté

≥98%

Noms et identifiants

• Pubchem Sid: 504766577
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504766577
• Sourires canoniques: C1=CC(=C(C=C1CC(C(=O)O)O)O)O
• IUPAC Name: (2R)-3-(3,4-dihydroxyphenyl)-2-hydroxypropanoic acid
• InChIKey: PAFLSMZLRSPALU-MRVPVSSYSA-N
• INCHI: 1S/C9H10O5/c10-6-2-1-5(3-7(6)11)4-8(12)9(13)14/h1-3,8,10-12H,4H2,(H,13,14)/t8-/m1/s1
• Isomères SMILES: C1=CC(=C(C=C1C[C@H](C(=O)O)O)O)O
• Poids moléculaire: 198.18
• Reaxy-Rn: 2215170
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2215170&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • Classe Phenylpropanoic acids

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Classe: Phenylpropanoic acids
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpropanoic acids
• Alternative Parents: Catechols 1-hydroxy-4-unsubstituted benzenoids 1-hydroxy-2-unsubstituted benzenoids Benzene and substituted derivatives Alpha hydroxy acids and derivatives Secondary alcohols Monocarboxylic acids and derivatives Carboxylic acids Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: 3-phenylpropanoic-acid - Catechol - 1-hydroxy-4-unsubstituted benzenoid - 1-hydroxy-2-unsubstituted benzenoid - Phenol - Alpha-hydroxy acid - Monocyclic benzene moiety - Benzenoid - Hydroxy acid - Secondary alcohol - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Alcohol - Organooxygen compound - Hydrocarbon derivative - Carbonyl group - Organic oxide - Organic oxygen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylpropanoic acids. These are compounds with a structure containing a benzene ring conjugated to a propanoic acid.
• External Descriptors: (2R)-2-hydroxy monocarboxylic acid - 3-(3,4-dihydroxyphenyl)lactic acid

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

Mécanismes d'action

Propriétés chimiques et physiques

• Sensibilité: Light sensitive
• Poids moléculaire: 198.170 g/mol
• XLogP3: -0.200
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 198.053 Da
• Monoisotopic Mass: 198.053 Da
• Topological Polar Surface Area: 98.000 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 205.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 1
• 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