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Phenyl-d5-7-hydroxywarfarin , CAS No.94820-65-2
Basic Description
Synonyms
7-Hydroxywarfarin D5 | AKOS037655784 | 7-Hydroxy Warfarin-d5 | DTXSID10746669 | Phenyl-d5-7-hydroxywarfarin | 4,7-dihydroxy-3-[3-oxo-1-(2,3,4,5,6-pentadeuteriophenyl)butyl]chromen-2-one | HY-134938S | 4,7-Dihydroxy-3-[3-oxo-1-(~2~H_5_)phenylbutyl]-2H-1-be
Storage Temp
Store at 2-8°C
Shipped In
Wet ice
This product requires cold chain shipping. Ground and other economy services are not available.
Product Description
7-Hydroxywarfarin internal standard. Labeled metabolite of warfarin.
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Phenylpropanoids and polyketides
Class
Coumarins and derivatives
Subclass
Hydroxycoumarins
Intermediate Tree Nodes
Not available
Direct Parent
7-hydroxycoumarins
Alternative Parents
4-hydroxycoumarins 1-benzopyrans Pyranones and derivatives 1-hydroxy-2-unsubstituted benzenoids Benzene and substituted derivatives Vinylogous acids Heteroaromatic compounds Lactones Ketones Oxacyclic compounds Organic oxides Hydrocarbon derivatives
Molecular Framework
Aromatic heteropolycyclic compounds
Substituents
4-hydroxycoumarin - 7-hydroxycoumarin - Benzopyran - 1-benzopyran - 1-hydroxy-2-unsubstituted benzenoid - Pyranone - Phenol - Monocyclic benzene moiety - Benzenoid - Pyran - Heteroaromatic compound - Vinylogous acid - Ketone - Lactone - Oxacycle - Organoheterocyclic compound - Carbonyl group - Organic oxygen compound - Hydrocarbon derivative - Organic oxide - Organooxygen compound - Aromatic heteropolycyclic compound
Description
This compound belongs to the class of organic compounds known as 7-hydroxycoumarins. These are coumarins that contain one or more hydroxyl groups attached to the C7 position the coumarin skeleton.
External Descriptors
Not available
Data sources
1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.
Names and Identifiers
IUPAC Name
4,7-dihydroxy-3-[3-oxo-1-(2,3,4,5,6-pentadeuteriophenyl)butyl]chromen-2-one
INCHI
InChI=1S/C19H16O5/c1-11(20)9-15(12-5-3-2-4-6-12)17-18(22)14-8-7-13(21)10-16(14)24-19(17)23/h2-8,10,15,21-22H,9H2,1H3/i2D,3D,4D,5D,6D
InChIKey
SKFYEJMLNMTTJA-VIQYUKPQSA-N
Smiles
CC(=O)CC(C1=CC=CC=C1)C2=C(C3=C(C=C(C=C3)O)OC2=O)O
Isomeric SMILES
[2H]C1=C(C(=C(C(=C1[2H])[2H])C(CC(=O)C)C2=C(C3=C(C=C(C=C3)O)OC2=O)O)[2H])[2H]
Molecular Weight
329.36
Reaxy-Rn
1659008
Reaxys-RN_link_address
https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1659008&ln=
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Molecular Weight
329.400 g/mol
XLogP3
2.300
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
5
Rotatable Bond Count
4
Exact Mass
329.131 Da
Monoisotopic Mass
329.131 Da
Topological Polar Surface Area
83.800 Ų
Heavy Atom Count
24
Formal Charge
0
Complexity
532.000
Isotope Atom Count
5
Defined Atom Stereocenter Count
0
Undefined Atom Stereocenter Count
1
Defined Bond Stereocenter Count
0
Undefined Bond Stereocenter Count
0
The total count of all stereochemical bonds
0
Covalently-Bonded Unit Count
1
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