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2504-32-7 molecular structure
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2-[1-(4-chlorobenzoyl)-5-hydroxy-2-methyl-1H-indol-3-yl]acetic acid

ChemBase ID: 166447
Molecular Formular: C18H14ClNO4
Molecular Mass: 343.76106
Monoisotopic Mass: 343.06113561
SMILES and InChIs

SMILES:
c1cc(cc2c1n(c(c2CC(=O)O)C)C(=O)c1ccc(cc1)Cl)O
Canonical SMILES:
OC(=O)Cc1c2cc(O)ccc2n(c1C)C(=O)c1ccc(cc1)Cl
InChI:
InChI=1S/C18H14ClNO4/c1-10-14(9-17(22)23)15-8-13(21)6-7-16(15)20(10)18(24)11-2-4-12(19)5-3-11/h2-8,21H,9H2,1H3,(H,22,23)
InChIKey:
KMLNWQPYFBIALN-UHFFFAOYSA-N

Cite this record

CBID:166447 http://www.chembase.cn/molecule-166447.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-[1-(4-chlorobenzoyl)-5-hydroxy-2-methyl-1H-indol-3-yl]acetic acid
IUPAC Traditional name
[1-(4-chlorobenzoyl)-5-hydroxy-2-methylindol-3-yl]acetic acid
Synonyms
1-(4-Chlorobenzoyl)-5-hydroxy-2-methyl-1H-indole-3-acetic Acid
5-Hydroxyindomethacin
Demethylindomethacin
Desmethylindomethacin
O-Desmethyl Indomethacin
CAS Number
2504-32-7
PubChem SID
162260580
PubChem CID
159665

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC D291800 external link Add to cart
PubChem 159665 external link
Data Source Data ID Price
TRC
D291800 external link Add to cart Please log in.
Data Source Data ID
PubChem 159665 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.7346263  H Acceptors
H Donor LogD (pH = 5.5) 1.6183891 
LogD (pH = 7.4) 0.08948287  Log P 3.3837802 
Molar Refractivity 90.3283 cm3 Polarizability 35.429893 Å3
Polar Surface Area 79.53 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Methanol expand Show data source
Apperance
Off-White to Tan Solid expand Show data source
Melting Point
217-219°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 - D291800 external link
The major metabolite of Indomethacin.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Lewis, R., et al.: J. Clin. Invest., 53, 1607 (1974)
  • • Alvan, G., et al.: Clin. Pharmacol. Ther., 18, 364 (1974)
  • • Mungall, D., et al.: J. Pharm. Sci., 73, 1000 (1974)
  • • Baldwin, S., et al.: Xenobiotica, 25, 261 (1974)
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PATENTS

PATENTS

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INTERNET

INTERNET

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