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(±)-Warfarin Sodium
CAS: 129-06-6 | C19H16NaO4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
129-06-6
Molecular Formula:
C19H16NaO4
Molecular Mass:
331.32 g/mol
Names and Synonyms:
(±)-Warfarin Sodium
2H-1-Benzopyran-2-one, 4-hydroxy-3-(3-oxo-1-phenylbutyl)-, sodium salt (1:1)
Coumarin, 3-(α-acetonylbenzyl)-4-hydroxy-, sodium salt
2H-1-Benzopyran-2-one, 4-hydroxy-3-(3-oxo-1-phenylbutyl)-, sodium salt
Warfarin, sodium deriv.
3-(α-Acetonylbenzyl)-4-hydroxycoumarin sodium
Athrombin
Coumadin sodium
Prothromadin
Panwarfin
Sodium coumadin
Sodium warfarin
Warfarin sodium
Warfarin sodium salt
Sodium, [[2-oxo-3-(3-oxo-1-phenylbutyl)-2H-1-benzopyran-4-yl]oxy]-
Coumafene sodium
Varfine
Tintorane
Marevan
Waran
Warfilone
Coumadin
Ratsul Soluble
Zoocoumarin sodium salt
(±)-Warfarin sodium
Aldocumar
Coumadan Sodico
Dimantil
Farin
Coumadine
Orfarin
Simarc 2
Sofarin
UniWarfin
Warfarina
Warfil 5
Marevam
Taro-warfarin
Warfant
Identifiers:
SMILES:
CC(=O)CC(c1ccccc1)c1c(O)c2ccccc2oc1=O.[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;
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 331.32 g/mol | CAS Common Chemistry |
| 331.3230000000001 g/mol | RDKit | |
| 331.09462827199997 g/mol | RDKit | |
| Canonical SMILES | [Na].O=C1OC=2C=CC=CC2C(O)=C1C(C=3C=CC=CC3)CC(=O)C | CAS Common Chemistry |
| 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; | CAS Common Chemistry |
| InChI Key | InChIKey=FSSPYKRRYDTFQZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | (±)-Warfarin sodium | CAS Common Chemistry |
| Heavy Atom Count | 24 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 67.50999999999999 Ų | RDKit |
| LogP | 3.2288000000000023 | RDKit |
| Molar Refractivity | 93.48580000000005 | RDKit |
