2-Ethylisonicotinamide
Basic information
- CAS
3376-95-2- Standard SMILES
CCc1cc(C(N)=O)ccn1- InChIKey
LWTBJUQFUISATQ-UHFFFAOYSA-N- Molecular formula
- C8H10N2O
- Average molar mass
- 150.18 g/mol
- Monoisotopic mass
- 150.07931295
Names & identifiers
- Preferred name
- 2-Ethylisonicotinamide
- IUPAC
- 2-ethylpyridine-4-carboxamide
- English name
- 2-ethylisonicotinamide
- Molecular formula
- C8H10N2O
- Molecular weight
- 150.18
Names & synonyms
2-Ethylisonicotinamide3376-95-22-ethylpyridine-4-carboxamide2-ETHYL ISONICOTINAMIDE2-Ethyl-4-pyridinecarboxamideVCQ3ES5FND4-Pyridinecarboxamide, 2-ethyl-MFCD11226396EINECS 222-170-7UNII-VCQ3ES5FND2-ethyl-4-amidopyridineSCHEMBL2606610
Show more names
Ethionamide Impurity 112-Ethylpyridin-4-carboxaMide4-Pyridinecarboxamide,2-ethyl-(9CI)2-Ethyl-4-PyridinecarboxaMide (2-EthylisonicotinaMide)
CHEMBL5315130DTXSID30955352ISONICOTINAMIDE, 2-ETHYL-2-Ethylpyridine-4-carboximidic acidCCC1=CC(=CC=N1)C(N)=OAKOS005256860MS-20613PD208731
Database identifiers
- CAS
3376-95-2- PubChem CID
- 76905
- DTXSID
DTXSID30955352- ChEMBL
CHEMBL5315130- UNII
- VCQ3ES5FND
- EC Number
- 222-170-7
- Nikkaji
- J205.464G
Properties
Computed structural properties
- XLogP
- 0.5
- Topological polar surface area
- 56 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 2
- Heavy atoms
- 11
- Formal charge
- 0
- Complexity
- 147
Physicochemical properties
- Melting point
- 131 °C · 131 °C
- Boiling point
- 279.2 · 279.2±28.0 °C(Predicted)
- Density
- 1.119 · 1.119±0.06 g/cm3(Predicted)
- pka
- 15.07 · 15.07±0.50(Predicted)
- FDA UNII
- 3 ES5FND · VCQ3ES5FND
Chemistry & industry
Applications
Uses2-Ethylisonicotinamide is a metabolite of Ethionamide (E890420) with tuberculostatic activity.
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Compound notes
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