HuagongsheHuagongshe Chemistry Print Report · For research reference only
Benzyl 3,4-dihydro-4-oxo-pyridine-1(2H)-carboxylate
1-Cbz-2,3-dihydropyridin-4(1H)-one · Benzyl 4-oxo-3,4-dihydropyridine-1(2H) · benzyl 4-oxo-2,3-dihydropyridine-1-carboxylate · Benzyl 4-oxo-3,4-dihydropyridine-1(2H)-carboxylate · Benzyl3,4-dihydro-4-oxo-pyridine-1(2H)-carboxylate · Benzyl 4-oxo-1,2,3,4-tetrahydropyridine-1-carboxylate · 3,4 dihydro-4-oxo-1(2H)-pyridinecarboxylic acid benzyl ester · 1(2H)-Pyridinecarboxylic acid, 3,4-dihydro-4-oxo-, phenylmethyl ester
Identifiers & Physical Properties
| CAS No. | 185847-84-1 |
|---|---|
| Molecular formula | C13H13NO3 |
| Average molar mass | 231.25 g/mol |
| Monoisotopic mass | 231.08954328 g/mol |
| SMILES | O=C1C=CN(C(=O)OCc2ccccc2)CC1 |
| InChIKey | OAKHYPNVCUHASC-UHFFFAOYSA-N |
| PubChem CID | 11368235 |
| EC No. | 696-191-9 |
| DTXSID | DTXSID90463761 |
Chemical & Physical Properties
| XLogP | 1.2 |
|---|---|
| Topological polar surface area | 46.6 |
| Hydrogen bond donors | 0 |
| Hydrogen bond acceptors | 3 |
| Rotatable bonds | 3 |
| Heavy atoms | 17 |
| Formal charge | 0 |
| Complexity | 319 |
| Melting point | 72-73 °C |
| Boiling point | 382.2±42.0 °C(Predicted) |
| Density | 1.245±0.06 g/cm3(Predicted) |
| Storage conditions | 2-8°C |
| Physical state | powder |
| pKa (acidity coefficient) | -4.31±0.20(Predicted) |
| Color | Faint lemon |
| InChI | InChI=1S/C13H13NO3/c15-12-6-8-14(9-7-12)13(16)17-10-11-4-2-1-3-5-11/h1-6,8H,7,9-10H2 |
| InChIKey | OAKHYPNVCUHASC-UHFFFAOYSA-N |
| SMILES | C1N(C(OCC2=CC=CC=C2)=O)C=CC(=O)C1 |
| GHS pictogram | GHS07 |
| Signal word | Warning |
| GHS hazard statements | H302-H315-H319-H335 |
| GHS precautionary statements | P261-P305+P351+P338 |
| Customs code | 2933399990 |
Safety & Regulations
| GHS classification | WarningH302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]P261, P264, P270, P271, P280, P301+P317, P302+P352, P304+P340, P317, P321, P330, P362+P364, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 2 reports by companies from 1 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Hazard Classes and Categories | Acute Tox. 4 (100%) |
| Customs code | 2933399990 |
| Signal word | Warning |
| GHS pictogram | GHS07 |
| GHS hazard statements | H302-H315-H319-H335 |
| GHS precautionary statements | P261-P305+P351+P338 |