Basic information
- CAS
5446-13-9- Standard SMILES
CC1=NN(c2ccc(C(=O)O)cc2)C(=O)CC1- InChIKey
FIRIFVVVVQIBLD-UHFFFAOYSA-N- Molecular formula
- C12H12N2O3
- Average molar mass
- 232.23 g/mol
- Monoisotopic mass
- 232.08479225
Names & identifiers
- Preferred name
- 4-(3-Methyl-6-oxo-5,6-dihydropyridazin-1(4h)-yl)benzoic acid
- IUPAC
- 4-(3-methyl-6-oxo-4,5-dihydropyridazin-1-yl)benzoic acid
Names & synonyms
4-(3-methyl-6-oxo-5,6-dihydropyridazin-1(4h)-yl)benzoic acid5446-13-9DTXSID30280499RefChem:287690DTXCID802316534-(3-methyl-6-oxo-4,5-dihydropyridazin-1-yl)benzoic acidNSC17177Oprea1_496550MLS001208950CHEMBL1381506HMS1705P08HMS2848P23
Show more names
4-(3-Methyl-6-oxo-5,6-dihydro-4H-pyridazin-1-yl)-benzoic acidNSC-17177AKOS000741544SMR000503585DS-014536ST50311517
Database identifiers
- CAS
5446-13-9- PubChem CID
- 226576
- DTXSID
DTXSID30280499- ChEMBL
CHEMBL1381506
Properties
Computed structural properties
- XLogP
- 0.5
- Topological polar surface area
- 70 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 2
- Heavy atoms
- 17
- Formal charge
- 0
- Complexity
- 357
Experimental & physicochemical properties
Solubility14.6 [ug/mL] (The mean of the results at pH 7.4)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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