Basic information
- CAS
2504-32-7- Standard SMILES
Cc1c(CC(=O)O)c2cc(O)ccc2n1C(=O)c1ccc(Cl)cc1- InChIKey
KMLNWQPYFBIALN-UHFFFAOYSA-N- Molecular formula
- C18H14ClNO4
- Average molar mass
- 343.8 g/mol
- Monoisotopic mass
- 343.0611356
Overview
O-desmethylindomethacin is an organic molecular entity.
Names & identifiers
- Preferred name
- 1-(4-Chlorobenzoyl)-5-hydroxy-2-methyl-1H-indole-3-acetic acid
- IUPAC
- 2-[1-(4-chlorobenzoyl)-5-hydroxy-2-methylindol-3-yl]acetic acid
- English name
- 5-hydroxyindomethacin
- Molecular formula
- C18H14ClNO4
- Molecular weight
- 343.76
Names & synonyms
2504-32-75-HydroxyindomethacinDesmethyl-indomethacinK89VS3UAD81-(4-Chlorobenzoyl)-5-hydroxy-2-methyl-1H-indole-3-acetic AcidDTXSID601797461H-Indole-3-acetic acid, 1-(4-chlorobenzoyl)-5-hydroxy-2-methyl-Indole-3-acetic acid, 1-(p-chlorobenzoyl)-5-hydroxy-2-methyl-RefChem:102891DTXCID20102237O-Desmethyl IndomethacinO-Desmethylindomethacin
Show more names
Indomethacin O-Desmethyl Impurity5-Hydroxy-1-(4-chlorobenzoyl)-2-methyl-1H-indole-3-acetic acid
Demethylindomethacin5-Hydroxy indomethacin2-[1-(4-chlorobenzoyl)-5-hydroxy-2-methylindol-3-yl]acetic acidDesmethylindomethacin1-(4-chlorobenzoyl)-5-hydroxy-2-methyl-3-indoleacetic acidCHEMBL800UNII-K89VS3UAD8DESMETHYL INDOMETHACIN
Database identifiers
- CAS
2504-32-7- PubChem CID
- 159665
- DTXSID
DTXSID60179746
Properties
Computed structural properties
- XLogP
- 3.9
- Topological polar surface area
- 79.5 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 3
- Heavy atoms
- 24
- Formal charge
- 0
- Complexity
- 491
Physicochemical properties
- Melting point
- 217 · 217-219C
- Boiling point
- 518.8 · 518.8±50.0 °C(Predicted)
- Density
- 1.4 · 1.40±0.1 g/cm3(Predicted)
- storage temp.
- -20 °C · -20°C Freezer
- solubility
- 30 mg/ml,DMSO: · DMF: 30 mg/ml,DMSO: 15 mg/ml,Ethanol: 3 mg/ml,PBS (pH 7.2): insol
- form
- A solid
- pka
- 3.98 · 3.98±0.30(Predicted)
- FDA UNII
- 89 VS3UAD8 · K89VS3UAD8
- Symbol(GHS)
- 6 · GHS06,GHS08
- Signal word
- Danger
- Hazard statements
- 300 · H300-H360
- Precautionary statements
- 201 · P201-P202-P264-P270-P280-P301+P310-P321-P330-P308+P313-P405-P501
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Warning
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesSkin Irrit. 2 (100%)
Safety data
- Signal word
- Danger
- Symbol(GHS)
- GHS06,GHS08
- Hazard statements
- H300-H360
- Precautionary statements
- P201-P202-P264-P270-P280-P301+P310-P321-P330-P308+P313-P405-P501
Chemistry & industry
Pharmacology
Metabolism/MetabolitesO-Desmethylindomethacin is a known human metabolite of indomethacin.
Tissue LocationsKidney
Cellular LocationsCytoplasm
Applications
UsesThe major metabolite of Indomethacin.
Suppliers16 total
BOC Sciences1-631-485-4226; 16314854226 · [email protected]
Cato Research Chemicals Inc.020-81960175 · [email protected]
深圳菲斯生物科技有限公司0755-83725350 13380397412 · [email protected]
凯试（上海）科技有限公司021-50135380 · [email protected]
上海一研生物科技有限公司021-69985186 13611928337 · [email protected]
上海陶术生物科技股份有限公司+1-781-999-5354; +1-00000000000 · [email protected]
安耐吉化学&3A（安徽泽升科技股份有限公司）400-0056266 · [email protected]
艾吉析科技（上海）有限公司17717235263 17717235263 · [email protected]
BOC Sciences16314854226 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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