Curvulinic acid - ≥95%(LC/MS-UV) , CAS No.19053-94-2

CAS: 19053-94-2 Cat. No.: C463945 Summenformel: C₁₀H₁₀O₅ Molekulargewicht: 210.18

GRADE & PURITY ≥95%(LC/MS-UV)

Synonyms

2-(3,5-dihydroxyphenyl)-3-oxobutanoic acid, 2-(2-acetyl-3,5-dihydroxyphenyl)acetic acid

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Übersicht

Description

Natural product derived from fungal source.}

Specifications

Synonyme

2-(3,5-dihydroxyphenyl)-3-oxobutanoic acid, 2-(2-acetyl-3,5-dihydroxyphenyl)acetic acid

Spezifikationen & Reinheit

≥95%(LC/MS-UV)

Storage

Store at -20°C

Verschickt in

Ice chest + Ice pads

Dieses Produkt erfordert Kühlkettenversand. Grundversand und andere Economy-Optionen sind nicht verfügbar.

Reinheit

≥95%(LC/MS-UV)

Namen und Kennungen

• Kanonisches Lächeln: CC(=O)C1=C(C=C(C=C1O)O)CC(=O)O
• IUPAC Name: 2-(2-acetyl-3,5-dihydroxyphenyl)acetic acid
• InChIKey: JAHPPWGWEUVLMS-UHFFFAOYSA-N
• INCHI: 1S/C10H10O5/c1-5(11)10-6(3-9(14)15)2-7(12)4-8(10)13/h2,4,12-13H,3H2,1H3,(H,14,15)
• Isomere SMILES: CC(=O)C1=C(C=C(C=C1O)O)CC(=O)O
• Molekulargewicht: 210.18
• Reaxy-Rn: 2697339
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2697339&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Klasse Organooxygen compounds
      • Subclass Carbonyl compounds
        • Ebene5 Ketones
          • Ebene6 Aryl ketones
            • Ebene7 Phenylketones
              • Ebene8 Alkyl-phenylketones

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Klasse: Organooxygen compounds
• Subclass: Carbonyl compounds
• Intermediate Tree Nodes: Ketones - Aryl ketones - Phenylketones
• Direct Parent: Alkyl-phenylketones
• Alternative Parents: Acetophenones Resorcinols Benzoyl derivatives Aryl alkyl ketones 1-hydroxy-4-unsubstituted benzenoids 1-hydroxy-2-unsubstituted benzenoids Vinylogous acids Monocarboxylic acids and derivatives Carboxylic acids Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Alkyl-phenylketone - Acetophenone - Aryl alkyl ketone - Resorcinol - Benzoyl - 1-hydroxy-4-unsubstituted benzenoid - 1-hydroxy-2-unsubstituted benzenoid - Phenol - Monocyclic benzene moiety - Benzenoid - Vinylogous acid - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Carboxylic acid - Organic oxide - Hydrocarbon derivative - Aromatic homomonocyclic compound
• Beschreibung: This compound belongs to the class of organic compounds known as alkyl-phenylketones. These are aromatic compounds containing a ketone substituted by one alkyl group, and a phenyl group.
• 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

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Wirkungsmechanismen

Chemische und physikalische Eigenschaften

• Löslichkeit: DMSO: 1mg/mL
• Flammpunkt (°F): Not applicable
• Flammpunkt (°C): Not applicable
• Molekulargewicht: 210.180 g/mol
• XLogP3: 0.900
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 210.053 Da
• Monoisotopic Mass: 210.053 Da
• Topological Polar Surface Area: 94.800 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 263.000
• 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