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64180-12-7 molecular structure
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4,7-dihydroxy-3-[1-(4-nitrophenyl)-3-oxobutyl]-2H-chromen-2-one

ChemBase ID: 170065
Molecular Formular: C19H15NO7
Molecular Mass: 369.3249
Monoisotopic Mass: 369.08485183
SMILES and InChIs

SMILES:
c1(ccc2c(c1)oc(=O)c(c2O)C(c1ccc(cc1)[N+](=O)[O-])CC(=O)C)O
Canonical SMILES:
CC(=O)CC(c1c(=O)oc2c(c1O)ccc(c2)O)c1ccc(cc1)[N+](=O)[O-]
InChI:
InChI=1S/C19H15NO7/c1-10(21)8-15(11-2-4-12(5-3-11)20(25)26)17-18(23)14-7-6-13(22)9-16(14)27-19(17)24/h2-7,9,15,22-23H,8H2,1H3
InChIKey:
JTCREUDLEYTCAB-UHFFFAOYSA-N

Cite this record

CBID:170065 http://www.chembase.cn/molecule-170065.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4,7-dihydroxy-3-[1-(4-nitrophenyl)-3-oxobutyl]-2H-chromen-2-one
IUPAC Traditional name
4,7-dihydroxy-3-[1-(4-nitrophenyl)-3-oxobutyl]chromen-2-one
Synonyms
4,7-Dihydroxy-3-[1-(4-nitrophenyl)-3-oxobutyl]-2H-1-benzopyran-2-one
rac 7-Hydroxy Acenocoumarol
CAS Number
64180-12-7
PubChem SID
164225975
PubChem CID
57369793

DATA SOURCES

DATA SOURCES

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Data Source Data ID
TRC H714730 external link Add to cart
PubChem 57369793 external link
Data Source Data ID Price
TRC
H714730 external link Add to cart Please log in.
Data Source Data ID
PubChem 57369793 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
LogD (pH = 7.4) 0.827541  Log P 2.3811262 
Molar Refractivity 96.1657 cm3 Polarizability 35.892567 Å3
Polar Surface Area 129.65 Å2 Rotatable Bonds
Lipinski's Rule of Five true  Acid pKa 5.9301205 
H Acceptors H Donor
LogD (pH = 5.5) 2.2438605 

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 - H714730 external link
A metabolite of Acenocoumarol with anticoagulant activity.

REFERENCES

REFERENCES

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  • • Dieterle, W., et al.: Eur. J. Clin. Pharmacol., 11, 367 (1977)
  • • Owa, T., et al.: J. Med. Chem., 42, 3789 (1977)
  • • Thijssen, H., et al.: Drug Metab. Dispos., 28, 1284 (1977)
  • • van Kesteren, C., et al.: J. Clin. Oncol., 20, 4065 (1977)
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PATENTS

PATENTS

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INTERNET

INTERNET

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