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111478-86-5 molecular structure
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2-{1,8-diethyl-4-oxo-1H,3H,4H,9H-pyrano[3,4-b]indol-1-yl}acetic acid

ChemBase ID: 176012
Molecular Formular: C17H19NO4
Molecular Mass: 301.33706
Monoisotopic Mass: 301.13140809
SMILES and InChIs

SMILES:
c12c3c([nH]c1c(ccc2)CC)C(OCC3=O)(CC)CC(=O)O
Canonical SMILES:
CCC1(OCC(=O)c2c1[nH]c1c2cccc1CC)CC(=O)O
InChI:
InChI=1S/C17H19NO4/c1-3-10-6-5-7-11-14-12(19)9-22-17(4-2,8-13(20)21)16(14)18-15(10)11/h5-7,18H,3-4,8-9H2,1-2H3,(H,20,21)
InChIKey:
HNWLARFJUBQIQT-UHFFFAOYSA-N

Cite this record

CBID:176012 http://www.chembase.cn/molecule-176012.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-{1,8-diethyl-4-oxo-1H,3H,4H,9H-pyrano[3,4-b]indol-1-yl}acetic acid
IUPAC Traditional name
{1,8-diethyl-4-oxo-3H,9H-pyrano[3,4-b]indol-1-yl}acetic acid
Synonyms
1,8-Diethyl-4-oxo-1,3,4,9-tetrahydro-pyrano[3,4-b]indole-1-acetic Acid
4-Oxo Etodolac
CAS Number
111478-86-5
PubChem SID
164231922
PubChem CID
11266595

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC O856800 external link Add to cart
PubChem 11266595 external link
Data Source Data ID Price
TRC
O856800 external link Add to cart Please log in.
Data Source Data ID
PubChem 11266595 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.3846493  H Acceptors
H Donor LogD (pH = 5.5) 1.5168499 
LogD (pH = 7.4) -0.23717974  Log P 2.6626143 
Molar Refractivity 81.6914 cm3 Polarizability 32.553455 Å3
Polar Surface Area 79.39 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Dimethyl Sulfoxide expand Show data source
Methanol expand Show data source
Apperance
White to Off-White Solid expand Show data source
Melting Point
195-197°C expand Show data source
Storage Condition
-20°C Freezer expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - O856800 external link
A metabolite of Etodolac (E933090).

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Chan, et al.: J. Pharmacol., Exp. Ther., 274, 1531 (1995)
  • • Dajani, et al.: J. Physiol. Pharmacol., 46, 3 (1995)
  • • Sano, et al.: Cancer Res., 55, 3785 (1995)
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PATENTS

PATENTS

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INTERNET

INTERNET

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