3-[(3-Methoxyphenyl)methyl]-4-oxophthalazine-1-carboxylic acid
Basic information
- CAS
793713-82-3- Standard SMILES
COc1cccc(Cn2nc(C(=O)O)c3ccccc3c2=O)c1- InChIKey
CXBZVDGOWGPODJ-UHFFFAOYSA-N- Molecular formula
- C17H14N2O4
- Average molar mass
- 310.3 g/mol
- Monoisotopic mass
- 310.09535693
Names & identifiers
- Preferred name
- 3-[(3-Methoxyphenyl)methyl]-4-oxophthalazine-1-carboxylic acid
- IUPAC
- 3-[(3-methoxyphenyl)methyl]-4-oxophthalazine-1-carboxylic acid
Names & synonyms
3-[(3-methoxyphenyl)methyl]-4-oxophthalazine-1-carboxylic acidMLS001002564CHEMBL1486272DTXSID901331138HMS2734I08NCGC00282193-01793713-82-3SMR000369086AB00608869-063-[(3-methoxyphenyl)methyl]-4-oxo-3,4-dihydrophthalazine-1-carboxylic acid
Database identifiers
- CAS
793713-82-3- PubChem CID
- 2559619
- DTXSID
DTXSID901331138- ChEMBL
CHEMBL1486272
Properties
Computed structural properties
- XLogP
- 2.3
- Topological polar surface area
- 79.2 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 4
- Heavy atoms
- 23
- Formal charge
- 0
- Complexity
- 505
Experimental & physicochemical properties
Solubility5.1 [ug/mL] (The mean of the results at pH 7.4)
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Compound notes
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