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

CAS: 213400-34-1 Cat. No.: U287879 Molecular Weight: 259.09 PubChem CID: 9859947

GRADE & PURITY ≥98%(HPLC)

Synonyms

(1S,2S)-2-[(3,4-Dichlorophenyl)carbonyl]cyclopropane-1-carboxylic acid | DBCC

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Synonyms

(1S, 2S)-2-[(3, 4-Dichlorophenyl)carbonyl]cyclopropane-1-carboxylic acid | DBCC

Specifications & Purity

≥98%(HPLC)

Biochemical and Physiological Mechanisms

Potent kynurenine 3-monooxygenase (kynurenine 3-hydroxylase; KMO) inhibitor (IC50= 20 nM). Increases kynurenic acid levels, and decreases 3-HK and QUIN levels in cerebrum and liver of neonatal rodents. Neuroprotective in aDrosophilamodel of Huntington's d

Storage

Store at 2-8°C

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥98%(HPLC)

Names and Identifiers

• Canonical Smiles: 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
• Isomeric SMILES: C1[C@@H]([C@H]1C(=O)O)C(=O)C2=CC(=C(C=C2)Cl)Cl
• PubChem CID: 9859947
• Molecular Weight: 259.09

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Class: 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

Associated Targets(Human)

KMO Tchem Kynurenine 3-monooxygenase (1 Activities)

Discover Target: KMO

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

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Solvent:ethanol, Max Conc. mg/mL: 25.91, Max Conc. mM: 100
• Molecular Weight: 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