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Molecule
(±)-Warfarin Sodium
CAS: 129-06-6 · C19H16NaO4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 129-06-6
- Molecular Formula
- C19H16NaO4
- Molecular Mass
- 331.32 g/mol
Identifiers
CAS Registry Number
129-06-6
SMILES
CC(=O)CC(c1ccccc1)c1c(O)c2ccccc2oc1=O.[Na]
InChI Key
FSSPYKRRYDTFQZ-UHFFFAOYSA-N
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;
Names and Synonyms
- (±)-Warfarin Sodium Common Name
- 2H-1-Benzopyran-2-one, 4-hydroxy-3-(3-oxo-1-phenylbutyl)-, sodium salt (1:1) Synonym
- Coumarin, 3-(α-acetonylbenzyl)-4-hydroxy-, sodium salt Synonym
- 2H-1-Benzopyran-2-one, 4-hydroxy-3-(3-oxo-1-phenylbutyl)-, sodium salt Synonym
- Warfarin, sodium deriv. Synonym
- 3-(α-Acetonylbenzyl)-4-hydroxycoumarin sodium Synonym
- Athrombin Synonym
- Coumadin sodium Synonym
- Prothromadin Synonym
- Panwarfin Synonym
- Sodium coumadin Synonym
- Sodium warfarin Synonym
- Warfarin sodium Synonym
- Warfarin sodium salt Synonym
- Sodium, [[2-oxo-3-(3-oxo-1-phenylbutyl)-2H-1-benzopyran-4-yl]oxy]- Synonym
- Coumafene sodium Synonym
- Varfine Synonym
- Tintorane Synonym
- Marevan Synonym
- Waran Synonym
- Warfilone Synonym
- Coumadin Synonym
- Ratsul Soluble Synonym
- Zoocoumarin sodium salt Synonym
- (±)-Warfarin sodium Synonym
- Aldocumar Synonym
- Coumadan Sodico Synonym
- Dimantil Synonym
- Farin Synonym
- Coumadine Synonym
- Orfarin Synonym
- Simarc 2 Synonym
- Sofarin Synonym
- UniWarfin Synonym
- Warfarina Synonym
- Warfil 5 Synonym
- Marevam Synonym
- Taro-warfarin Synonym
- Warfant Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 331.32 g/mol | CAS Common Chemistry |
| 331.3230000000001 g/mol | RDKit | |
| 331.323 g/mol | RDKit | |
| 332.331 g/mol | chempirical lib | |
| 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 |
| 67.51 Ų | RDKit | |
| 63.6 Ų | chempirical lib | |
| LogP | 3.2288000000000023 | RDKit |
| 3.2288 | RDKit | |
| Molar Refractivity | 93.48580000000005 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1579 | RDKit |
| 0.16 | chempirical lib | |
| Exact Mass | 331.09462827199997 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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20
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 331.32 g/mol. Edit any field — others recompute live.
