| CAS Number | 1798775-82-2 |
| Catalog Number | AG01BFMY(AGN-PC-0WOQZC) |
| Chemical Name | 2-methyl-1-oxo-1,2,5,6,7,8-hexahydroisoquinoline-4-carboxylic acid |
| IUPAC Name | 2-methyl-1-oxo-5,6,7,8-tetrahydroisoquinoline-4-carboxylic acid |
| InChI | InChI=1S/C11H13NO3/c1-12-6-9(11(14)15)7-4-2-3-5-8(7)10(12)13/h6H,2-5H2,1H3,(H,14,15) |
| InChI Key | UZVOEDDFQLFRTF-UHFFFAOYSA-N |
| MDL Number | MFCD28118656 |
| Molecular Formula | C11H13NO3 |
| Molecular Weight | 207.2258 |
| SMILES | CN1C(=O)C2=C(CCCC2)C(C(O)=O)=C1 |
| Synonyms | 1798775-82-2,
2-methyl-1-oxo-1,2,5,6,7,8-hexahydroisoquinoline-4-carboxylic acid,
ZINC98209850,
AKOS026741414,
Z1895742298,
|
| Complexity | 393 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 207.09g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 15 |
| Hydrogen Bond Acceptor Count | 3 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 207.229g/mol |
| Monoisotopic Mass | 207.09g/mol |
| Rotatable Bond Count | 1 |
| Topological Polar Surface Area | 57.6A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 0.6 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number