| CAS Number | 1178884-68-8 |
| Catalog Number | AG0095PA(AGN-PC-0WQY5G) |
| Chemical Name | 6-tert-Butyl-3,4-dihydroisoquinolin-1(2H)-one |
| IUPAC Name | 6-tert-butyl-3,4-dihydro-2H-isoquinolin-1-one |
| InChI | InChI=1S/C13H17NO/c1-13(2,3)10-4-5-11-9(8-10)6-7-14-12(11)15/h4-5,8H,6-7H2,1-3H3,(H,14,15) |
| InChI Key | KVSRTYBIFKWHND-UHFFFAOYSA-N |
| MDL Number | MFCD19441516 |
| Molecular Formula | C13H17NO |
| Molecular Weight | 203.2802 |
| SMILES | O=C1NCCc2c1ccc(c2)C(C)(C)C |
| Synonyms | 6-tert-butyl-3,4-dihydroisoquinolin-1(2h)-one,
1178884-68-8,
6-(tert-Butyl)-3,4-dihydroisoquinolin-1(2H)-one,
SCHEMBL1432009,
KVSRTYBIFKWHND-UHFFFAOYSA-N,
MFCD19441516,
ZINC71494628,
CS-0059181,
6-tert-butyl-3,4-dihydro-2H-isoquinolin-1-one,
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| Complexity | 254 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 203.131g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 15 |
| Hydrogen Bond Acceptor Count | 1 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 203.285g/mol |
| Monoisotopic Mass | 203.131g/mol |
| Rotatable Bond Count | 1 |
| Topological Polar Surface Area | 29.1A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 2.9 |
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Certificate of Analysis
Lot Number