Basic information
- CAS
25803-14-9- Standard SMILES
COc1ccc2c(C(=O)c3ccc(Cl)cc3)c(C)n(CC(=O)O)c2c1- InChIKey
DGMZLCLHHVYDIS-UHFFFAOYSA-N- Molecular formula
- C19H16ClNO4
- Average molar mass
- 357.8 g/mol
- Monoisotopic mass
- 357.0767857
Overview
Clometacin is a N-acylindole.
Names & identifiers
- Preferred name
- Clometacin
- IUPAC
- 2-[3-(4-chlorobenzoyl)-6-methoxy-2-methylindol-1-yl]acetic acid
- English name
- clometacin
- Molecular formula
- C19H16ClNO4
- Molecular weight
- 357.791
Names & synonyms
ClometacinClometacine25803-14-9ClometacinaClometacinumMINDOLIC ACIDDTXSID7048827C 1656R 3959L9M34YK25CC-1656R-3959
Show more names
C1656C0171363-(4-Chlorobenzoyl)-6-methoxy-2-methylindole-1- acetic acid1H-Indole-1-acetic acid, 3-(4-chlorobenzoyl)-6-methoxy-2-methyl-2-(3-(4-chlorobenzoyl)-6-methoxy-2-methyl-1H-indol-1-yl)acetic acid
DTXCID40287533-(4-Chlorobenzoyl)-6-methoxy-2-methylindole-1-acetic acidRefChem:127054247-271-3DuperanCHEMBL13376ClometazinClomethacin
Database identifiers
- CAS
25803-14-9- PubChem CID
- 33176
- DTXSID
DTXSID7048827- ChEMBL
CHEMBL13376- ChEBI
CHEBI:135512- UNII
- L9M34YK25C
- EC Number
- 247-271-3
- Nikkaji
- J20.635K
Properties
Computed structural properties
- XLogP
- 4
- Topological polar surface area
- 68.5 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 5
- Heavy atoms
- 25
- Formal charge
- 0
- Complexity
- 506
Physicochemical properties
- Melting point
- 242 ° · 242°
- Boiling point
- 564 · 564.0±50.0 °C(Predicted)
- Density
- 1.32 · 1.32±0.1 g/cm3(Predicted)
- pka
- 4.04 · 4.04±0.10(Predicted)
- FDA UNII
- 9 M34YK25C · L9M34YK25C
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Toxicology
Drug Induced Liver Injury
Drug Induced Liver Injury Rank (DILIrank 2.0)
Clometacin
vMost-DILI-concern
8
Withdrawn
DOI:10.1016/j.drudis.2016.02.015
Chemistry & industry
Pharmacology
MeSH Pharmacological ClassificationCompounds capable of relieving pain without the loss of CONSCIOUSNESS.
Applications
UsesClometacin is an antalgic drug that binds to human serum albumin (HSA) and inhibits the binding of indomethacin, warfarin, clofibrate and salicylic acid to HSA.
Upstream & downstream products
Upstream raw materials
Suppliers4 total
安耐吉化学&3A（安徽泽升科技有限公司）021-58432009 400-005-6266 · [email protected]
上海陶术生物科技股份有限公司+1-781-999-5354; +1-00000000000 · [email protected]
赛诺威（厦门）科技有限公司请加微信(同手机号)或QQ询价 13876246362 · [email protected]
南通韦恩迪医药科技有限公司18071612016 · [email protected]
Additional notes
DefinitionChEBI: Clometacin is a N-acylindole.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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