Phenprocoumon - Moligand™, 10mM in DMSO , 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.: P423960 Summenformel: C₁₈H₁₆O₃ Molekulargewicht: 280.32 EG-Nummer: 207-108-9 PubChem CID: 54680692

GRADE & PURITY Moligand™, 10mM in DMSO

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 -80°C

Shipped In

Dry ice packs + Cold packs

Specifications

Synonyme

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

Spezifikationen & Reinheit

Moligand™, 10mM in DMSO

Storage

Store at -80°C

Verschickt in

Dry ice packs + Cold packs

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

Note

Moligand™

Aktionsart

INHIBITOR

Mechanismus der Wirkung

Vitamin k epoxide reductase complex subunit 1 isoform 1 inhibitor

Produkteigenschaften

ALogP

3.6

Namen und Kennungen

Pubchem Sid

528775227

Kanonisches Lächeln

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

Isomere SMILES

CCC(C1=CC=CC=C1)C2=C(C3=CC=CC=C3OC2=O)O

RTECS

GN6769000

PubChem CID

54680692

UN-Nummer

2811

Verpackungsgruppe

III

Molekulargewicht

280.32

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Klasse: 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
• Beschreibung: 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

Zugehörige Ziele (menschlich)

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)

Chemische und physikalische Eigenschaften

• Brechungsindex: n20D1.64 (Predicted)
• Siedepunkt (°C): ~419.5° C at 760 mmHg (Predicted)
• Schmelzpunkt (°C): 173-176° C
• Molekulargewicht: 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