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 분자식: C₁₈H₁₆O₃ 분자량: 280.32 EC 번호: 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

동의어

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

사양 및 순도

Moligand™, 10mM in DMSO

보관 조건

Store at -80°C

배송

Dry ice packs + Cold packs

이 제품은 콜드 체인 배송이 필요합니다.지상 및 기타 경제 서비스는 사용할 수 없습니다.

등급

Moligand™

작업 유형

INHIBITOR

작동 메커니즘

Vitamin k epoxide reductase complex subunit 1 isoform 1 inhibitor

제품 특성

ALogP

3.6

이름과 식별자

Pubchem Sid

528775227

정식 스마일

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

이성체 SMILES

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

RTECS

GN6769000

PubChem CID

54680692

UN 번호

2811

포장 그룹

III

분자량

280.32

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• 분류: 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
• 설명: 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

관련 대상(인간)

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)

화학 및 물리적 특성

• 굴절률: n20D1.64 (Predicted)
• 끓는점(°C): ~419.5° C at 760 mmHg (Predicted)
• 녹는점(°C): 173-176° C
• 분자량: 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