Basic information
- CAS
3468-40-4- Standard SMILES
O=C(Oc1cc(OC(=O)c2cccnc2)cc(OC(=O)c2cccnc2)c1)c1cccnc1- InChIKey
PTSXETMTZDEFBO-UHFFFAOYSA-N- Molecular formula
- C24H15N3O6
- Average molar mass
- 441.4 g/mol
- Monoisotopic mass
- 441.09608521
Names & identifiers
- Preferred name
- Benzene-1,3,5-triyl trinicotinate
- IUPAC
- [3,5-bis(pyridine-3-carbonyloxy)phenyl] pyridine-3-carboxylate
- English name
- benzene-1,3,5-triyl trinicotinate
- Molecular formula
- C24H15N3O6
- Molecular weight
- 441.39
Names & synonyms
Benzene-1,3,5-triyl trinicotinate3468-40-4EINECS 222-427-3DTXSID20188233PTSXETMTZDEFBO-UHFFFAOYSA-NNS00029708Benzene-1,3,5-triyl tripyridine-3-carboxylateTrisnicotinic acid 1,3,5-benzenetriyl ester3-Pyridinecarboxylic acid, 1,3,5-benzenetriyl ester (9CI)
Database identifiers
- CAS
3468-40-4- PubChem CID
- 77017
- DTXSID
DTXSID20188233- EC Number
- 222-427-3
- Nikkaji
- J216.137K
Properties
Computed structural properties
- XLogP
- 2.9
- Topological polar surface area
- 118 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 9
- Rotatable bonds
- 9
- Heavy atoms
- 33
- Formal charge
- 0
- Complexity
- 587
Physicochemical properties
- Melting point
- 192 · 192.0-193.5 °C
- Boiling point
- 666.3 · 666.3±55.0 °C(Predicted)
- Density
- 1.382 · 1.382±0.06 g/cm3(Predicted)
- pka
- 3.18 · 3.18±0.10(Predicted)
Chemistry & industry
Suppliers1 total
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Related reactions
0 records
No reaction records under the current filter.
Compound notes
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