tert-Butyl b-oxo-2-pyridinepropanoate
Basic information
- CAS
123440-85-7- Standard SMILES
CC(C)(C)OC(=O)CC(=O)c1ccccn1- InChIKey
QYHGZWSSSIUDOB-UHFFFAOYSA-N- Molecular formula
- C12H15NO3
- Average molar mass
- 221.25 g/mol
Names & identifiers
- Preferred name
- tert-Butyl b-oxo-2-pyridinepropanoate
- IUPAC
- tert-butyl 3-oxo-3-pyridin-2-ylpropanoate
- English name
- beta-Oxo-2-pyridinepropanoic acid 1,1-dimethylethyl ester
- Molecular formula
- C12H15NO3
- Molecular weight
- 221.255
Names & synonyms
123440-85-7tert-Butyl b-oxo-2-pyridinepropanoateBETA-OXO-2-PYRIDINEPROPANOIC ACID 1,1-DIMETHYLETHYL ESTERtert-Butyl 3-oxo-3-(pyridin-2-yl)propanoateMFCD11974510SCHEMBL5158131tert-Butylb-oxo-2-pyridinepropanoatetert-butyl 3-oxo-3-(2-pyridyl)propanoatetert-butyl 3-oxo-3-pyridin-2-ylpropanoateCS-0432709G80337F762501
Show more names
1,1-Dimethylethyl β-oxo-2-pyridinepropanoate2-Pyridinepropanoic acid, β-oxo-, 1,1-dimethylethyl ester
Database identifiers
- CAS
123440-85-7
Properties
Computed structural properties
- XLogP
- 1.9
- Topological polar surface area
- 56.3 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 5
- Heavy atoms
- 16
- Formal charge
- 0
- Complexity
- 268
Physicochemical properties
- Boiling point
- 297.3 · 297.3±15.0 °C(Predicted)
- Density
- 1.104 · 1.104±0.06 g/cm3(Predicted)
- storage temp.
- 0 · Store at 0-8 °C
- pka
- 9.39 · 9.39±0.46(Predicted)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 315 · H315-H319-H335
- Precautionary statements
- 264 · P264-P280-P302+P352-P321-P332+P313-P362-P305+P351+P338-P337+P313-P261-P271-P304+P340-P312-P403+P233-P405-P501
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H315-H319-H335
- Precautionary statements
- P264-P280-P302+P352-P321-P332+P313-P362-P305+P351+P338-P337+P313-P261-P271-P304+P340-P312-P403+P233-P405-P501
Chemistry & industry
Upstream & downstream products
Upstream raw materials
Related reactions
0 records
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Compound notes
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