CAS 17834-02-5 | 2H-1-Benzopyran-2-one, 4,6-dihydroxy-3-(3-oxo-1-phenylbutyl)- | CAS Number 17834-02-5

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17834-02-5 | 2H-1-Benzopyran-2-one, 4,6-dihydroxy-3-(3-oxo-1-phenylbutyl)-

CAS No: 17834-02-5 Catalog No: AG0025Z1 MDL No:

Product Description

Catalog Number:

AG0025Z1

Chemical Name:

2H-1-Benzopyran-2-one, 4,6-dihydroxy-3-(3-oxo-1-phenylbutyl)-

CAS Number:

17834-02-5

Molecular Formula:

C19H16O5

Molecular Weight:

324.3273

IUPAC Name:

4,6-dihydroxy-3-(3-oxo-1-phenylbutyl)chromen-2-one

InChI:

InChI=1S/C19H16O5/c1-11(20)9-14(12-5-3-2-4-6-12)17-18(22)15-10-13(21)7-8-16(15)24-19(17)23/h2-8,10,14,21-22H,9H2,1H3

InChI Key:

IQWPEJBUOJQPDE-UHFFFAOYSA-N

SMILES:

CC(=O)CC(c1c(=O)oc2c(c1O)cc(cc2)O)c1ccccc1

Properties

Complexity:

532

Compound Is Canonicalized:

Yes

Covalently-Bonded Unit Count:

Defined Atom Stereocenter Count:

Defined Bond Stereocenter Count:

Exact Mass:

324.1g/mol

Formal Charge:

Heavy Atom Count:

Hydrogen Bond Acceptor Count:

Hydrogen Bond Donor Count:

Isotope Atom Count:

Molecular Weight:

324.332g/mol

Monoisotopic Mass:

324.1g/mol

Rotatable Bond Count:

Topological Polar Surface Area:

83.8A^2

Undefined Atom Stereocenter Count:

Undefined Bond Stereocenter Count:

XLogP3:

2.3

Literature

Title	Journal
Warfarin is an effective modifier of multiple UDP-glucuronosyltransferase enzymes: evaluation of its potential to alter the pharmacokinetics of zidovudine.	Journal of pharmaceutical sciences 20150101
The population pharmacokinetics of R- and S-warfarin: effect of genetic and clinical factors.	British journal of clinical pharmacology 20120101
Analysis of R- and S-hydroxywarfarin glucuronidation catalyzed by human liver microsomes and recombinant UDP-glucuronosyltransferases.	The Journal of pharmacology and experimental therapeutics 20120101
Hydroxywarfarin metabolites potently inhibit CYP2C9 metabolism of S-warfarin.	Chemical research in toxicology 20100517
Assessing cytochrome P450 and UDP-glucuronosyltransferase contributions to warfarin metabolism in humans.	Chemical research in toxicology 20090701
Identification of hydroxywarfarin binding site in human UDP glucuronosyltransferase 1a10: phenylalanine90 is crucial for the glucuronidation of 6- and 7-hydroxywarfarin but not 8-hydroxywarfarin.	Drug metabolism and disposition: the biological fate of chemicals 20081101
Synthesis and structure-activity relationships of novel warfarin derivatives.	Bioorganic & medicinal chemistry 20070315
Determination of warfarin enantiomers and hydroxylated metabolites in human blood plasma by liquid chromatography with achiral and chiral separation.	Journal of chromatography. B, Analytical technologies in the biomedical and life sciences 20050425