CAS 17834-04-7 | 2H-1-Benzopyran-2-one, 4,8-dihydroxy-3-(3-oxo-1-phenylbutyl)- | CAS Number 17834-04-7

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17834-04-7 | 2H-1-Benzopyran-2-one, 4,8-dihydroxy-3-(3-oxo-1-phenylbutyl)-

CAS No: 17834-04-7 Catalog No: AG0025YZ MDL No:

Product Description

Catalog Number:

AG0025YZ

Chemical Name:

2H-1-Benzopyran-2-one, 4,8-dihydroxy-3-(3-oxo-1-phenylbutyl)-

CAS Number:

17834-04-7

Molecular Formula:

C19H16O5

Molecular Weight:

324.3273

IUPAC Name:

4,8-dihydroxy-3-(3-oxo-1-phenylbutyl)chromen-2-one

InChI:

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

InChI Key:

BHBOXPNWDGYJNB-UHFFFAOYSA-N

SMILES:

CC(=O)CC(c1c(=O)oc2c(c1O)cccc2O)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
Responsiveness to low-dose warfarin associated with genetic variants of VKORC1, CYP2C9, CYP2C19, and CYP4F2 in an Indonesian population.	European journal of clinical pharmacology 20130301
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
Prediction of human disposition toward S-3H-warfarin using chimeric mice with humanized liver.	Drug metabolism and pharmacokinetics 20090101
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