(Phenylthio-4-phenylamino)-2-nicotinic acid
Basic information
- CAS
75910-22-4- Standard SMILES
O=C(O)c1cccnc1Nc1ccc(Sc2ccccc2)cc1- InChIKey
KPERCHWXVOAVGX-UHFFFAOYSA-N- Molecular formula
- C18H14N2O2S
- Average molar mass
- 322.4 g/mol
- Monoisotopic mass
- 322.07759887
Overview
inhibit prostaglandin synthesis by inhibiting prostaglandin synthase
Names & identifiers
- Preferred name
- (Phenylthio-4-phenylamino)-2-nicotinic acid
- IUPAC
- 2-(4-phenylsulfanylanilino)pyridine-3-carboxylic acid
- English name
- (phenylthio-4-phenylamino)-2-nicotinic acid
- Molecular formula
- C18H14N2O2S
- Molecular weight
- 322.38
Names & synonyms
PTPAN75910-22-4(Phenylthio-4-phenylamino)-2-nicotinic acidDTXSID102268303-Pyridinecarboxylic acid, 2-((4-(phenylthio)phenyl)amino)-RefChem:70206DTXCID40149321SCHEMBL294027262-[4-(Phenylsulfanyl)anilino]pyridine-3-carboxylic acid
Database identifiers
- CAS
75910-22-4- PubChem CID
- 59183
- DTXSID
DTXSID10226830
Properties
Computed structural properties
- XLogP
- 4.9
- Topological polar surface area
- 87.5 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 5
- Heavy atoms
- 23
- Formal charge
- 0
- Complexity
- 379
Physicochemical properties
- Melting point
- 196.5 · 196.5-198 °C
- Boiling point
- 530.732 · 530.732±45.00 °C(Press: 760.00 Torr)(predicted)
- Density
- 1.374 · 1.374±0.10 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- pka
- 1.714 · 1.714±0.36(predicted)
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Compound notes
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