Danshensu - 10mM in Water , CAS No.76822-21-4

CAS: 76822-21-4 Cat. No.: D425886 Peso molecular: 198.18 Número EC: 804-698-5

GRADE & PURITY 10mM in Water

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

Store at -80°C

Shipped In

Dry ice packs + Cold packs

Specifications

Sinónimos

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

Especificaciones y pureza

10mM in Water

Condiciones de almacenamiento de almacenamiento

Store at -80°C

Enviado en

Dry ice packs + Cold packs

Este producto requiere envío en cadena de frío. Los servicios terrestres y otros servicios económicos no están disponibles.

Nombres e identificadores

• Sonrisas canónicas: 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
• Isómeros SMILES: C1=CC(=C(C=C1C[C@H](C(=O)O)O)O)O
• Peso molecular: 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
    • Clase Phenylpropanoic acids

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Clase: 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
• Descripción: 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

Mecanismos de acción

Propiedades químicas y físicas

• Peso molecular: 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