Basic information
- CAS
339031-45-7- Standard SMILES
CCCCSc1cc(=O)n(-c2ccccc2)nc1C(=O)OCC- InChIKey
NGIUJIKVZQRPNH-UHFFFAOYSA-N- Molecular formula
- C17H20N2O3S
- Average molar mass
- 332.4 g/mol
Names & identifiers
- Preferred name
- Ethyl 4-(butylsulfanyl)-6-oxo-1-phenyl-1,6-dihydro-3-pyridazinecarboxylate
- IUPAC
- ethyl 4-butylsulfanyl-6-oxo-1-phenylpyridazine-3-carboxylate
- English name
- Ethyl 4-(butylsulfanyl)-6-oxo-1-phenyl-1,6-dihydro-3-pyridazinecarboxylate
- Molecular formula
- C17H20N2O3S
- Molecular weight
- 332.42
Names & synonyms
339031-45-7ethyl 4-(butylsulfanyl)-6-oxo-1-phenyl-1,6-dihydro-3-pyridazinecarboxylateethyl 4-butylsulfanyl-6-oxo-1-phenylpyridazine-3-carboxylateethyl 4-(butylsulfanyl)-6-oxo-1-phenyl-1,6-dihydropyridazine-3-carboxylateMLS000325506CHEMBL1426997HMS2439O21AKOS0051028058G-370SSMR000169858ethyl4-(butylsulfanyl)-6-oxo-1-phenyl-1,6-dihydropyridazine-3-carboxylate3-Pyridazinecarboxylic acid, 4-(butylthio)-1,6-dihydro-6-oxo-1-phenyl-, ethyl ester
Database identifiers
- CAS
339031-45-7- ChEMBL
CHEMBL1426997
Properties
Computed structural properties
- XLogP
- 3.6
- Topological polar surface area
- 84.3 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 8
- Heavy atoms
- 23
- Formal charge
- 0
- Complexity
- 496
Physicochemical properties
- Boiling point
- 448.6 · 448.6±48.0 °C(Predicted)
- Density
- 1.19 · 1.19±0.1 g/cm3(Predicted)
- pka
- -2.11 · -2.11±0.60(Predicted)
Chemistry & industry
Suppliers5 total
Carbone Scientific CO., LTD[email protected]
Ryan Scientific, Inc.[email protected]
Key Organics Ltd.[email protected]
BIONET-INTER[email protected]
3B Scientific Corporation[email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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