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129-06-6 molecular structure
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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 and InChIs

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

Cite this record

CBID:72809 http://www.chembase.cn/molecule-72809.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
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
CAS Number
129-06-6
MDL Number
MFCD00083223
PubChem SID
24890883
162037730
PubChem CID
16204922

CALCULATED PROPERTIES

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 cm3 Polarizability 33.063946 Å3
Polar Surface Area 66.43 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Condition
-20°C expand Show data source
European Hazard Symbols
Highly toxic Highly toxic (T+) expand Show data source
UN Number
1544 expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Hazard Class
6.1 expand Show data source
Packing Group
2 expand Show data source
Risk Statements
61-28 expand Show data source
Safety Statements
53-28-36/37-45 expand Show data source
GHS Pictograms
GHS06 expand Show data source
GHS08 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H300-H360 expand Show data source
GHS Precautionary statements
P201-P264-P301 + P310-P308 + P313 expand Show data source
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 expand Show data source
RID/ADR
UN 1544 6.1/PG 2 expand Show data source
Purity
≥98% expand Show data source
95% expand Show data source
98% expand Show data source
Salt Data
Na+ expand Show data source
Sodium salt expand Show data source
Impurities
~8% Isopropanol expand Show data source
water, may contain traces expand Show data source
Linear Formula
C19H15O4Na expand Show data source
Classification
Derivatives & analogs of Natural Compounds expand Show data source

DETAILS

DETAILS

Selleck Chemicals Selleck Chemicals Sigma Aldrich Sigma Aldrich
Selleck Chemicals - S1819 external link
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 external link
Packaging
10 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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