Basic information
- CAS
636989-81-6- Standard SMILES
CCOC(=O)N1CCN(c2nc3ccccn3c(=O)c2C=O)CC1- InChIKey
HHKXRGZMFJZKGH-UHFFFAOYSA-N- Molecular formula
- C16H18N4O4
- Average molar mass
- 330.34 g/mol
- Monoisotopic mass
- 330.13280507
Names & identifiers
- Preferred name
- Ethyl 4-(3-formyl-4-oxo-4H-pyrido[1,2-a]pyrimidin-2-yl)-1-piperazinecarboxylate
- IUPAC
- ethyl 4-(3-formyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)piperazine-1-carboxylate
- English name
- ethyl 4-(3-formyl-4-oxo-4H-pyrido[1,2-a]pyrimidin-2-yl)piperazine-1-carboxylate
- Molecular formula
- C16H18N4O4
- Molecular weight
- 330.34
Names & synonyms
636989-81-6Ethyl 4-(3-formyl-4-oxo-4H-pyrido[1,2-a]pyrimidin-2-yl)-1-piperazinecarboxylateEthyl 4-(3-formyl-4-oxo-4H-pyrido(1,2-a)pyrimidin-2-yl)-1-piperazinecarboxylateRefChem:343695ethyl 4-(3-formyl-4-oxo-4H-pyrido[1,2-a]pyrimidin-2-yl)piperazine-1-carboxylateethyl 4-{3-formyl-4-oxo-4H-pyrido[1,2-a]pyrimidin-2-yl}piperazine-1-carboxylateMLS001214636CHEMBL1384884DTXSID901135794HMS2871D19BBL010759MFCD04217460
Show more names
1-Piperazinecarboxylic acid, 4-(3-formyl-4-oxo-4H-pyrido[1,2-a]pyrimidin-2-yl)-, ethyl ester
SBB038898STK801759AKOS000267016ethyl 4-(3-formyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)piperazine-1-carboxylateSMR000543604VS-02666CS-0322752EN300-25889058
Database identifiers
- CAS
636989-81-6
Properties
Computed structural properties
- XLogP
- 0.2
- Topological polar surface area
- 82.5 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 4
- Heavy atoms
- 24
- Formal charge
- 0
- Complexity
- 684
Experimental & physicochemical properties
Solubility>49.6 [ug/mL] (The mean of the results at pH 7.4)
Physicochemical properties
- Boiling point
- 485.8 · 485.8±55.0 °C(Predicted)
- Density
- 1.38 · 1.38±0.1 g/cm3(Predicted)
- pka
- 8.43 · 8.43±0.70(Predicted)
Chemistry & industry
Suppliers4 total
PHARMEKS Ltd.[email protected]
Interbioscreen Ltd.[email protected]
OTAVA-BB[email protected]
PRINCETON[email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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