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94820-64-1 molecular structure
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4,6-dihydroxy-3-[3-oxo-1-(2H5)phenylbutyl]-2H-chromen-2-one

ChemBase ID: 171458
Molecular Formular: C19H16O5
Molecular Mass: 324.32734
Monoisotopic Mass: 324.09977361
SMILES and InChIs

SMILES:
c1cc(cc2c1oc(=O)c(c2O)C(CC(=O)C)c1ccccc1)O
Canonical SMILES:
CC(=O)CC(c1c(=O)oc2c(c1O)cc(cc2)O)c1ccccc1
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
InChIKey:
IQWPEJBUOJQPDE-UHFFFAOYSA-N

Cite this record

CBID:171458 http://www.chembase.cn/molecule-171458.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4,6-dihydroxy-3-[3-oxo-1-(2H5)phenylbutyl]-2H-chromen-2-one
IUPAC Traditional name
4,6-dihydroxy-3-[3-oxo-1-(2H5)phenylbutyl]chromen-2-one
Synonyms
4,6-Dihydroxy-3-[3-oxo-1-(phenyl-d5)butyl]-2H-1-benzopyran-2-one
3-(α-Acetonylbenzyl)-4,6-dihydroxycoumarin-d5
6-Hydroxy Warfarin-d5
CAS Number
94820-64-1
PubChem SID
164227368
PubChem CID
71749421

DATA SOURCES

DATA SOURCES

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Data Source Data ID
TRC H996122 external link Add to cart
PubChem 71749421 external link
Data Source Data ID Price
TRC
H996122 external link Add to cart Please log in.
Data Source Data ID
PubChem 71749421 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 5.954644  H Acceptors
H Donor LogD (pH = 5.5) 2.3106956 
LogD (pH = 7.4) 0.9967442  Log P 2.441142 
Molar Refractivity 88.841 cm3 Polarizability 33.974865 Å3
Polar Surface Area 83.83 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
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Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - H996122 external link
A labelled metabolite of Warfarin (W498500) in humans.

REFERENCES

REFERENCES

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  • • Barbato, F., et al.: J. Pharm. Sci., 86, 225 (1997)
  • • Kavana, M., et al.: Biochemistry, 42, 10238 (1997)
  • • Franco, A., et al.: Environ. Toxicol. Chem., 28, 458 (1997)
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PATENTS

PATENTS

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INTERNET

INTERNET

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