| CAS Number | 1183729-76-1 |
| Catalog Number | AG01AJGY |
| Chemical Name | Methyl 8-amino-3,4-dihydro-2H-benzo[b][1,4]dioxepine-7-carboxylate |
| IUPAC Name | methyl 7-amino-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxylate |
| InChI | InChI=1S/C11H13NO4/c1-14-11(13)7-5-9-10(6-8(7)12)16-4-2-3-15-9/h5-6H,2-4,12H2,1H3 |
| InChI Key | SGDIIHAZEROKQX-UHFFFAOYSA-N |
| MDL Number | MFCD12159788 |
| Molecular Formula | C11H13NO4 |
| Molecular Weight | 223.2252 |
| SMILES | O=C(C1=C(N)C=C(OCCCO2)C2=C1)OC |
| Synonyms | methyl 8-amino-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxylate,
EN300-80731,
1183729-76-1,
ZINC37475294,
|
| Complexity | 258 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 223.084g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 16 |
| Hydrogen Bond Acceptor Count | 5 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 223.228g/mol |
| Monoisotopic Mass | 223.084g/mol |
| Rotatable Bond Count | 2 |
| Topological Polar Surface Area | 70.8A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 1.7 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number