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

• ChemBase ID: 72809
• Molecular Formular: C19H15NaO4
• Molecular Mass: 330.30977
• Monoisotopic Mass: 330.08680324
• SMILES: c1cc(ccc1)C(c1c(c2c(oc1=O)cccc2)[O-])CC(=O)C.[Na+]
• Canonical SMILES: CC(=O)CC(c1c(=O)oc2c(c1[O-])cccc2)c1ccccc1.[Na+]
• 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

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 2-oxo-3-(3-oxo-1-phenylbutyl)-2H-chromen-4-olate
• IUPAC Traditional name: sodium warfarin(1-)
• Synonyms: 4-Hydroxy-3-(3-oxo-1-phenylbutyl)coumarin; 3-(α-Acetonylbenzyl)-4-hydroxycoumarin sodium salt; sodium 2-oxo-3-(3-oxo-1-phenylbutyl)-2H-chromen-4-olate; Warfarin sodium; 4-羟基-3-(3-氧代-1-苯基丁基)-2H-1-苯并吡喃-2-酮; 3-(α-丙酮基苄基)-4-羟基香豆素 钠盐

Database IDs

• CAS Number: 129-06-6
• MDL Number: MFCD00083223
• PubChem SID: 162037730; 24890883
• PubChem CID: 16204922

CALCULATED PROPERTIES

• Acid pKa: 5.5596166
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.4730237
• LogD (pH = 7.4): 0.94049317
• Log P: 2.7447073
• Molar Refractivity: 97.4104 cm^3
• Polarizability: 33.063946 Å^3
• Polar Surface Area: 66.43 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Condition: -20°C
• European Hazard Symbols: Highly toxic (T+)
• UN Number: 1544
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 2
• Risk Statements: 61-28
• Safety Statements: 53-28-36/37-45
• GHS Pictograms: GHS06; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H300-H360
• GHS Precautionary statements: P201-P264-P301 + P310-P308 + P313
• Personal Protective Equipment: Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges
• RID/ADR: UN 1544 6.1/PG 2

Product Information

• Purity: ≥98%; 95%; 98%
• Salt Data: Na+; Sodium salt
• Impurities: ~8% Isopropanol; water, may contain traces
• Linear Formula: C19H15O4Na
• Classification: Derivatives & analogs of Natural Compounds

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

REFERENCES

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