| CAS Number | 66122-73-4 |
| Catalog Number | AG01DSV5(AGN-PC-0OFLEC) |
| Chemical Name | 7-Aminoisochroman-1-one |
| IUPAC Name | 7-amino-3,4-dihydroisochromen-1-one |
| InChI | InChI=1S/C9H9NO2/c10-7-2-1-6-3-4-12-9(11)8(6)5-7/h1-2,5H,3-4,10H2 |
| InChI Key | HWASVJTYFOHEMY-UHFFFAOYSA-N |
| MDL Number | MFCD20708165 |
| Molecular Formula | C9H9NO2 |
| Molecular Weight | 163.1733 |
| SMILES | NC1=CC=C2CCOC(C2=C1)=O |
| Synonyms | 7-Amino-isochroman-1-one,
66122-73-4,
7-aminoisochroman-1-one,
SCHEMBL12236613,
HWASVJTYFOHEMY-UHFFFAOYSA-N,
ZINC75545623,
AKOS022636534,
7-Amino-3,4-dihydro-1H-isochromen-1-one,
|
| Complexity | 193 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 163.063g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 12 |
| Hydrogen Bond Acceptor Count | 3 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 163.176g/mol |
| Monoisotopic Mass | 163.063g/mol |
| Rotatable Bond Count | 0 |
| Topological Polar Surface Area | 52.3A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 1.1 |
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Certificate of Analysis
Lot Number