Clonixeril
Basic information
- CAS
21829-22-1- Standard SMILES
Cc1c(Cl)cccc1Nc1ncccc1C(=O)OCC(O)CO- InChIKey
SWYJYGCPTGKBDS-UHFFFAOYSA-N- Molecular formula
- C16H17ClN2O4
- Average molar mass
- 336.77 g/mol
- Monoisotopic mass
- 336.0876847
Names & identifiers
- Preferred name
- Clonixeril
- IUPAC
- 2,3-dihydroxypropyl 2-(3-chloro-2-methylanilino)pyridine-3-carboxylate
- English name
- Clonixeril
- Molecular formula
- C16H17ClN2O4
- Molecular weight
- 336.77
Names & synonyms
CLONIXERIL21829-22-1Sch 12707NSC335504ClonixeriloXVF42I68OXSCH-12707NSC-335504clonixerilumRefChem:1082029Sch127072,3-dihydroxypropyl 2-(3-chloro-2-methylanilino)pyridine-3-carboxylate
Show more names
2-[(3-Chloro-2-methylphenyl)amino]nicotinic acid 2,3-dihydroxypropyl ester3-Pyridinecarboxylic acid, 2-[(3-chloro-2-methylphenyl)amino]-, 2,3-dihydroxypropyl ester
2,3-Dihydroxypropyl 2-(3-chloro-o-toluidino)nicotinateMLS000758523Nicotinic acid, 2-(3-chloro-o-toluidino)-, 2, 3-dihydroxypropyl esterCLONIXERIL [INN]Clonixeril (USAN/INN)Clonixeril [USAN:INN]CLONIXERIL [USAN]UNII-XVF42I68OX
Database identifiers
- CAS
21829-22-1- PubChem CID
- 30823
- DTXSID
DTXSID20865017- ChEMBL
CHEMBL1421307- UNII
- XVF42I68OX
- Nikkaji
- J11.162G
Properties
Computed structural properties
- XLogP
- 2.8
- Topological polar surface area
- 91.7 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 7
- Heavy atoms
- 23
- Formal charge
- 0
- Complexity
- 385
Physicochemical properties
- Boiling point
- 538.7 · 538.7±50.0 °C(Predicted)
- Density
- 1.384 · 1.384±0.06 g/cm3(Predicted)
- pka
- 13 · 13.00±0.20(Predicted)
- FDA UNII
- 42 I68OX · XVF42I68OX
Chemistry & industry
Applications
UsesAnalgesic.
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Related reactions
0 records
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Compound notes
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