Phenprocoumon - Moligand™, ≥97% , Vitamin k epoxide reductase complex subunit 1 isoform 1 inhibitor, CAS No.435-97-2, Vitamin k epoxide reductase complex subunit 1 isoform 1 inhibitor

CAS: 435-97-2 Cat. No.: P346952 Peso molecular: 280.32 Número EC: 207-108-9 PubChem CID: 54680692

GRADE & PURITY Moligand™, ≥97%

Synonyms

4-hydroxy-3-(1-phenylpropyl)chromen-2-one | BRN 1291115 | EINECS 207-108-9 | Marcoumar | 3-[2-[(2,3,4,5,6-2H5)Phenyl]propyl]-4-hydroxy-2H-1-benzopyran-2-one | 3-(alpha-Ethylbenzyl)-4-hydroxycoumarin | DB00946 | Phenprocoumon (Marcumar) | Phenylpropylhydro

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Sinónimos

4-hydroxy-3-(1-phenylpropyl)chromen-2-one | BRN 1291115 | EINECS 207-108-9 | Marcoumar | 3-[2-[(2, 3, 4, 5, 6-2H5)Phenyl]propyl]-4-hydroxy-2H-1-benzopyran-2-one | 3-(alpha-Ethylbenzyl)-4-hydroxycoumarin | DB00946 | Phenprocoumon (Marcumar) | Phenylpropylhydro

Especificaciones y pureza

Moligand™, ≥97%

Condiciones de almacenamiento de almacenamiento

Store at -20°C

Enviado en

Ice chest + Ice pads

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

Grado

Moligand™

Tipo de acción

INHIBITOR

Mecanismo de acción

Vitamin k epoxide reductase complex subunit 1 isoform 1 inhibitor

Pureza

≥97%

Propiedades del producto

• ALogP: 3.6

Nombres e identificadores

• Pubchem Sid: 504771357
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504771357
• Sonrisas canónicas: CCC(C1=CC=CC=C1)C2=C(C3=CC=CC=C3OC2=O)O
• IUPAC Name: 4-hydroxy-3-(1-phenylpropyl)chromen-2-one
• InChIKey: DQDAYGNAKTZFIW-UHFFFAOYSA-N
• INCHI: 1S/C18H16O3/c1-2-13(12-8-4-3-5-9-12)16-17(19)14-10-6-7-11-15(14)21-18(16)20/h3-11,13,19H,2H2,1H3
• Isómeros SMILES: CCC(C1=CC=CC=C1)C2=C(C3=CC=CC=C3OC2=O)O
• RTECS: GN6769000
• PubChem CID: 54680692
• Número ONU: 2811
• Grupo de embalaje: III
• Peso molecular: 280.32

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • Clase Coumarins and derivatives
      • Subclass Hydroxycoumarins

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Clase: Coumarins and derivatives
• Subclass: Hydroxycoumarins
• Intermediate Tree Nodes: Not available
• Direct Parent: 4-hydroxycoumarins
• Alternative Parents: 1-benzopyrans Phenylpropanes Pyranones and derivatives Vinylogous acids Heteroaromatic compounds Lactones Oxacyclic compounds Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 4-hydroxycoumarin - Benzopyran - 1-benzopyran - Phenylpropane - Pyranone - Monocyclic benzene moiety - Benzenoid - Pyran - Heteroaromatic compound - Vinylogous acid - Lactone - Oxacycle - Organoheterocyclic compound - Organooxygen compound - Organic oxygen compound - Hydrocarbon derivative - Organic oxide - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as 4-hydroxycoumarins. These are coumarins that contain one or more hydroxyl groups attached to C4-position the coumarin skeleton.
• External Descriptors: hydroxycoumarin

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

Objetivos asociados (humanos)

VKORC1 Tclin Vitamin K epoxide reductase complex subunit 1 (0 Activities)

Discover Target: VKORC1

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

Propiedades químicas y físicas

• Solubilidad: Soluble in methanol, and chloroform.DMSO : ≥ 125 mg/mL (445.92 mM)
• Índice de refracción: n20D1.64 (Predicted)
• Punto de ebullición (°C): ~419.5° C at 760 mmHg (Predicted)
• Punto de fusión (°C): 173-176° C
• Peso molecular: 280.300 g/mol
• XLogP3: 3.600
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 280.11 Da
• Monoisotopic Mass: 280.11 Da
• Topological Polar Surface Area: 46.500 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 420.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1