3-(2-methanesulfonylethyl)-4-oxo-3,4-dihydrophthalazine-1-carboxylic acid - CAS 1179594-71-8
Catalog: |
BB004030 |
Product Name: |
3-(2-methanesulfonylethyl)-4-oxo-3,4-dihydrophthalazine-1-carboxylic acid |
CAS: |
1179594-71-8 |
Synonyms: |
3-(2-methylsulfonylethyl)-4-oxo-1-phthalazinecarboxylic acid; 3-(2-methylsulfonylethyl)-4-oxophthalazine-1-carboxylic acid |
IUPAC Name: | 3-(2-methylsulfonylethyl)-4-oxophthalazine-1-carboxylic acid |
Description: | 3-(2-methanesulfonylethyl)-4-oxo-3,4-dihydrophthalazine-1-carboxylic acid (CAS# 1179594-71-8 ) is a useful research chemical. |
Molecular Weight: | 296.297 |
Molecular Formula: | C12H12N2O5S |
Canonical SMILES: | CS(=O)(=O)CCN1C(=O)C2=CC=CC=C2C(=N1)C(=O)O |
InChI: | InChI=1S/C12H12N2O5S/c1-20(18,19)7-6-14-11(15)9-5-3-2-4-8(9)10(13-14)12(16)17/h2-5H,6-7H2,1H3,(H,16,17) |
InChI Key: | FCYYTQDTNHPLFD-UHFFFAOYSA-N |
Complexity: | 549 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 296.04669266 |
Formal Charge: | 0 |
Heavy Atom Count: | 20 |
Hydrogen Bond Acceptor Count: | 6 |
Hydrogen Bond Donor Count: | 1 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 296.04669266 |
Rotatable Bond Count: | 4 |
Topological Polar Surface Area: | 113 |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 0.2 |
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