Isoxazolo(3,4-d)pyridazin-7(6H)-one, 6-methyl-4-phenyl-
Basic information
- CAS
25505-98-0- Standard SMILES
Cn1nc(-c2ccccc2)c2conc2c1=O- InChIKey
XTNGCLPUGZJGOH-UHFFFAOYSA-N- Molecular formula
- C12H9N3O2
- Average molar mass
- 227.22 g/mol
- Monoisotopic mass
- 227.06947654
Names & identifiers
- Preferred name
- Isoxazolo(3,4-d)pyridazin-7(6H)-one, 6-methyl-4-phenyl-
- IUPAC
- 6-methyl-4-phenyl-[1,2]oxazolo[3,4-d]pyridazin-7-one
- English name
- 4-Phenyl-6-methylisoxazolo[3,4-d]pyridazine-7(6H)-one
- Molecular formula
- C12H9N3O2
- Molecular weight
- 227.22
Names & synonyms
25505-98-0BRN 1124561ISOXAZOLO(3,4-d)PYRIDAZIN-7(6H)-ONE, 6-METHYL-4-PHENYL-6-Methyl-4-phenylisoxazolo(3,4-d)pyridazin-7(6H)-one4-Fenil-6-metilisossazolo(3,4-d)piridazin-7-one [Italian]DTXSID601801954-Fenil-6-metilisossazolo(3,4-d)piridazin-7-oneRefChem:350281DTXCID701026866-Methyl-4-phenyl[1,2]oxazolo[3,4-d]pyridazin-7(6H)-one6-Methyl-4-phenylisoxazolo[3,4-d]pyridazin-7(6H)-one4-Phenyl-6-methylisoxazolo[3,4-d]pyridazine-7(6H)-one
Show more names
Isoxazolo[3,4-d]pyridazin-7(6H)-one, 6-methyl-4-phenyl-
Database identifiers
- CAS
25505-98-0- PubChem CID
- 33025
- DTXSID
DTXSID60180195- Nikkaji
- J96.755F
Properties
Computed structural properties
- XLogP
- 1.6
- Topological polar surface area
- 58.7 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 1
- Heavy atoms
- 17
- Formal charge
- 0
- Complexity
- 350
Physicochemical properties
- Boiling point
- 422.9 · 422.9±37.0 °C(Predicted)
- Density
- 1.39 · 1.39±0.1 g/cm3(Predicted)
- pka
- -2.58 · -2.58±0.20(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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