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(S) -Warfarin

CAT: 0013-GTR19203301-04Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19203301-04Size:25 mg
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Description
(S) -Warfarin
CAS Number
5543-57-7
Field of Research
Pharmacology & Drug Discovery
Smiles
[C@@H] (CC (C) =O) (C1=C (O) C=2C (OC1=O) =CC=CC2) C3=CC=CC=C3
Molecular Formula
C19H16O4
Molecular Weight
308.33
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

(S)-Warfarin

(S)-warfarin is a 4-hydroxy-3-(3-oxo-1-phenylbutyl)-2H-1-benzopyran-2-one that has (S)-configuration (the racemate is warfarin, an anticoagulant drug and rodenticide). It is a conjugate acid of a (S)-warfarin(1-). It is an enantiomer of a (R)-warfarin.

CAS Number5543-57-7
PubChem CID54688261
IUPAC Name4-hydroxy-3-[(1S)-3-oxo-1-phenylbutyl]chromen-2-one
Molecular FormulaC19H16O4
Molecular Weight308.3
XLogP2.7
Topological Polar Surface Area63.6
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count4
Heavy Atom Count23
Formal Charge0
Complexity501
SMILES
CC(=O)C[C@@H](C1=CC=CC=C1)C2=C(C3=CC=CC=C3OC2=O)O
InChI
InChI=1S/C19H16O4/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/t15-/m0/s1
InChIKey
PJVWKTKQMONHTI-HNNXBMFYSA-N
Chemical Structure
2D Structure
2D structure of (S)-Warfarin
CAS: 5543-57-7
CID: 54688261
Formula: C19H16O4
MW: 308.3
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight308.3
XLogP32.7
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count4
Exact Mass308.10485899
Monoisotopic Mass308.10485899
Topological Polar Surface Area63.6 Ų
Heavy Atom Count23
Formal Charge0
Complexity501
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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