| CAS Number | 1343932-64-8 |
| Catalog Number | AG01BGSQ(AGN-PC-0WOW6B) |
| Chemical Name | 1,2,3,4-Tetrahydro-1-oxo-7-isoquinolinecarboxylic acid |
| IUPAC Name | 1-oxo-3,4-dihydro-2H-isoquinoline-7-carboxylic acid |
| InChI | InChI=1S/C10H9NO3/c12-9-8-5-7(10(13)14)2-1-6(8)3-4-11-9/h1-2,5H,3-4H2,(H,11,12)(H,13,14) |
| InChI Key | HAXKBOAGHSGHLU-UHFFFAOYSA-N |
| MDL Number | MFCD19683459 |
| Molecular Formula | C10H9NO3 |
| Molecular Weight | 191.1834 |
| SMILES | C1CNC(=O)C2=C1C=CC(=C2)C(=O)O |
| Synonyms | 1343932-64-8,
7-Isoquinolinecarboxylic acid, 1,2,3,4-tetrahydro-1-oxo-,
ZINC70531818,
AKOS013544686,
W-2073,
3,4-Dihydro-2H-isoquinolin-1-one-7-carboxylic acid,
1-oxo-1,2,3,4-tetrahydroisoquinoline-7-carboxylic acid,
|
| Complexity | 264 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 191.058g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 14 |
| Hydrogen Bond Acceptor Count | 3 |
| Hydrogen Bond Donor Count | 2 |
| Isotope Atom Count | 0 |
| Molecular Weight | 191.186g/mol |
| Monoisotopic Mass | 191.058g/mol |
| Rotatable Bond Count | 1 |
| Topological Polar Surface Area | 66.4A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 0.8 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number