UPF 648 - ≥98%(HPLC) , CAS No.213400-34-1

CAS: 213400-34-1 Cat. No.: U287879 Formule: C₁₁H₈Cl₂O₃ Poids moléculaire: 259.09 PubChem CID: 9859947

GRADE & PURITY ≥98%(HPLC)

Synonyms

acide (1S,2S)-2-[(3,4-Dichlorophényl)carbonyl]cyclopropane-1-carboxylique | DBCC

Storage

A conserver entre 2 et 8°C

Shipped In

Glace humide

Specifications

Synonymes

acide (1S,2S)-2-[(3,4-Dichlorophényl)carbonyl]cyclopropane-1-carboxylique | DBCC

Spécifications et pureté

≥98%(HPLC)

Mécanismes biochimiques et physiologiques

Inhibiteur puissant de la kynurénine 3-monooxygénase (kynurénine 3-hydroxylase ; KMO) (IC50= 20 nM). Augmente les niveaux d'acide kynurénique et diminue les niveaux de 3-HK et de QUIN dans le cerveau et le foie de rongeurs nouveau-nés. Neuroprotecteur dan

Conditions de stockage de stockage

A conserver entre 2 et 8°C

Expédié en

Glace humide

Pureté

≥98%(HPLC)

Noms et identifiants

Sourires canoniques

C1C(C1C(=O)O)C(=O)C2=CC(=C(C=C2)Cl)Cl

IUPAC Name

(1S,2S)-2-(3,4-dichlorobenzoyl)cyclopropane-1-carboxylic acid

InChIKey

ZBRKMOHDGFGXLN-BQBZGAKWSA-N

INCHI

1S/C11H8Cl2O3/c12-8-2-1-5(3-9(8)13)10(14)6-4-7(6)11(15)16/h1-3,6-7H,4H2,(H,15,16)/t6-,7-/m0/s1

Isomères SMILES

C1[C@@H]([C@H]1C(=O)O)C(=O)C2=CC(=C(C=C2)Cl)Cl

PubChem CID

9859947

Poids moléculaire

259.09

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Classe Organooxygen compounds
      • Subclass Carbonyl compounds
        • Level5 Ketones
          • Level6 Aryl ketones
            • Level7 Phenylketones
              • Level8 Alkyl-phenylketones

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Classe: Organooxygen compounds
• Subclass: Carbonyl compounds
• Intermediate Tree Nodes: Ketones - Aryl ketones - Phenylketones
• Direct Parent: Alkyl-phenylketones
• Alternative Parents: Gamma-keto acids and derivatives Dichlorobenzenes Benzoyl derivatives Aryl alkyl ketones Cyclopropanecarboxylic acids Aryl chlorides Monocarboxylic acids and derivatives Carboxylic acids Organochlorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Alkyl-phenylketone - Aryl alkyl ketone - Benzoyl - Gamma-keto acid - 1,2-dichlorobenzene - Chlorobenzene - Halobenzene - Aryl chloride - Aryl halide - Benzenoid - Monocyclic benzene moiety - Keto acid - Cyclopropanecarboxylic acid or derivatives - Cyclopropanecarboxylic acid - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Organohalogen compound - Organochloride - Organic oxide - Hydrocarbon derivative - Aromatic homomonocyclic compound
• Description: 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

Cibles associées (humaines)

KMO Tchem Kynurenine 3-monooxygenase (1 Activities)

Discover Target: KMO

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

Mécanismes d'action

Propriétés chimiques et physiques

• Solubilité: Solvent:ethanol, Max Conc. mg/mL: 25.91, Max Conc. mM: 100
• Poids moléculaire: 259.079 g/mol
• XLogP3: 2.500
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 257.985 Da
• Monoisotopic Mass: 257.985 Da
• Topological Polar Surface Area: 54.400 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 318.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 2
• 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