Basic information
- CAS
36845-16-6- Standard SMILES
Nc1ccc(C(=O)Nc2ncccc2C(=O)O)cc1- InChIKey
CTZOFCKLLMFZQM-UHFFFAOYSA-N- Molecular formula
- C13H11N3O3
- Average molar mass
- 257.24 g/mol
- Monoisotopic mass
- 257.08004122
Names & identifiers
- Preferred name
- Nicotinic acid, 2-(p-aminobenzamido)-
- IUPAC
- 2-[(4-aminobenzoyl)amino]pyridine-3-carboxylic acid
- English name
- 2-[(4-Aminobenzoyl)amino]-3-pyridinecarboxylic acid
- Molecular formula
- C13H11N3O3
- Molecular weight
- 257.24
Names & synonyms
2-(p-Aminobenzamido)nicotinic acid36845-16-6Nicotinic acid, 2-(p-aminobenzamido)-BRN 0415390DTXSID101903255-22-13-00608 (Beilstein Handbook Reference)RefChem:365640DTXCID201128162-(4-AMINOBENZAMIDO)PYRIDINE-3-CARBOXYLIC ACID2-(4-amino-benzoylamino)-nicotinic acid2-[(4-Aminobenzoyl)amino]-3-pyridinecarboxylic acid3-Pyridinecarboxylic acid, 2-[(4-aminobenzoyl)amino]-
Database identifiers
- CAS
36845-16-6- PubChem CID
- 215937
- DTXSID
DTXSID10190325- Nikkaji
- J42.471D
Properties
Computed structural properties
- XLogP
- 1.4
- Topological polar surface area
- 105 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 3
- Heavy atoms
- 19
- Formal charge
- 0
- Complexity
- 340
Physicochemical properties
- Boiling point
- 440.1 · 440.1±40.0 °C(Predicted)
- Density
- 1.458 · 1.458±0.06 g/cm3(Predicted)
- pka
- 13.44 · 13.44±0.70(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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