3(2H)-Pyridazinone, 4-chloro-2-(1,1-dimethylethyl)-5-methoxy-
Basic information
- CAS
331858-20-9- Standard SMILES
COc1cnn(C(C)(C)C)c(=O)c1Cl- InChIKey
VZYTYTZDOYRSMN-UHFFFAOYSA-N- Molecular formula
- C9H13ClN2O2
- Average molar mass
- 216.66 g/mol
- Monoisotopic mass
- 216.0665554
Names & identifiers
- Preferred name
- 3(2H)-Pyridazinone, 4-chloro-2-(1,1-dimethylethyl)-5-methoxy-
- IUPAC
- 2-tert-butyl-4-chloro-5-methoxypyridazin-3-one
- English name
- 3(2H)-Pyridazinone, 4-chloro-2-(1,1-dimethylethyl)-5-methoxy-
- Molecular formula
- C9H13ClN2O2
- Molecular weight
- 216.66
Names & synonyms
331858-20-92-(tert-Butyl)-4-chloro-5-methoxypyridazin-3(2H)-one2-tert-butyl-4-chloro-5-methoxy-3(2H)-pyridazinoneHMS2445J173(2H)-Pyridazinone, 4-chloro-2-(1,1-dimethylethyl)-5-methoxy-Cambridge id 5343725MLS000577530CHEMBL1863754SCHEMBL21511152DTXSID40355309TQP0451HMS1580F18
Show more names
SMR000185520AB00081578-01AG-690/37046295SR-01000205805SR-01000205805-12-tert-Butyl-4-chloro-5-methoxypyridazin-3(2H)-one
Database identifiers
- CAS
331858-20-9- PubChem CID
- 796350
- DTXSID
DTXSID40355309- ChEMBL
CHEMBL1863754
Properties
Computed structural properties
- XLogP
- 1.5
- Topological polar surface area
- 41.9 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 2
- Heavy atoms
- 14
- Formal charge
- 0
- Complexity
- 315
Physicochemical properties
- Boiling point
- 296.9 · 296.9±50.0 °C(Predicted)
- Density
- 1.2 · 1.20±0.1 g/cm3(Predicted)
- pka
- -2.23 · -2.23±0.20(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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