CAS 129-06-6|sodium 2-oxo-3-(3-oxo-1-phenylbutyl)-2H-chromen-4-olate|sodium 2-oxo-3-(3-oxo-1-phenylbutyl)-2H-chromen-4-olate|sodium warfarin(1-)|Warfarin sodium|4-Hydroxy-3-(3-oxo-1-phenylbutyl)coum...

General Information

Structure

Molecular Formula

C₁₉H₁₅NaO₄

Molecular Mass

330.30977

Exact Mass

330.08680324

Charge

InChI

InChI=1S/C19H16O4.Na/c1-12(20)11-15(13-7-3-2-4-8-13)17-18(21)14-9-5-6-10-16(14)23-19(17)22;/h2-10,15,21H,11H2,1H3;/q;+1/p-1

InChIKey

KYITYFHKDODNCQ-UHFFFAOYSA-M

Canonic Smiles

CC(=O)CC(c1c(=O)oc2c(c1[O-])cccc2)c1ccccc1.[Na+]

Isomeric Smiles

c1cc(ccc1)C(c1c(c2c(oc1=O)cccc2)[O-])CC(=O)C.[Na+]

Calculated Properties

JChem

Acid pKa

5.5596166

H Acceptors

H Donor

LogD (pH = 5.5)

2.4730237

LogD (pH = 7.4)

0.94049317

Log P

2.7447073

Molar Refractivity

97.4104

Polarizability

33.063946

Polar Surface Area

66.43

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Names and Identifiers

Synonyms

sodium 2-oxo-3-(3-oxo-1-phenylbutyl)-2H-chromen-4-olateWarfarin sodium4-Hydroxy-3-(3-oxo-1-phenylbutyl)coumarin3-(α-Acetonylbenzyl)-4-hydroxycoumarin sodium salt3-(α-丙酮基苄基)-4-羟基香豆素钠盐4-羟基-3-(3-氧代-1-苯基丁基)-2H-1-苯并吡喃-2-酮

IUPAC name

sodium 2-oxo-3-(3-oxo-1-phenylbutyl)-2H-chromen-4-olate

IUPAC Traditional name

sodium warfarin(1-)

Names and Identifiers

Registration numbers

CAS Number

MDL Number

PubChem SID

PubChem CID

Registration numbers

Properties

Related Proteins

No Data Available

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Molecular Spectra

No Data Available

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Molecule Details

Selleck Chemicals

S1819

Research Area: Cardiovascular Disease
Biological Activity:
Warfarin sodium,an anticoagulant that acts by inhibiting the synthesis of vitamin K-dependent coagulation factors. Warfarin sodium is indicated for the prophylaxis and/or treatment of venous thrombosis and its extension,pulmonary embolism, and atrial fibrillation with embolization. It is also used as an adjunct in the prophylaxis of systemic embolism after myocardial infarction. Warfarin is also used as a rodenticide. [1]

Sigma Aldrich

A4571

Packaging
10 g in glass bottle

Molecule Details

References

PubChem Literature

From Data Sources

• http://www.drugbank.ca/drugs/DB00682

References

Bioactivity

PubChem BioAssay

Bioactivity