| CAS Number | 264264-31-5 |
| Catalog Number | AG00I50T(AGN-PC-0R2F0Z) |
| Chemical Name | tert-butyl 7-acetyl-2,3,4,5-tetrahydro-1H-3-benzazepine-3-carboxylate |
| IUPAC Name | tert-butyl 7-acetyl-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate |
| InChI | InChI=1S/C17H23NO3/c1-12(19)14-6-5-13-7-9-18(10-8-15(13)11-14)16(20)21-17(2,3)4/h5-6,11H,7-10H2,1-4H3 |
| InChI Key | AWZZPACMXFVUMV-UHFFFAOYSA-N |
| MDL Number | MFCD12408164 |
| Molecular Formula | C17H23NO3 |
| Molecular Weight | 289.3694 |
| SMILES | CC(C1=CC2=C(CCN(C(OC(C)(C)C)=O)CC2)C=C1)=O |
| Synonyms | 264264-31-5,
tert-butyl 7-acetyl-2,3,4,5-tetrahydro-1H-3-benzazepine-3-carboxylate,
tert-butyl 7-acetyl-4,5-dihydro-1H-benzo[d]azepine-3(2H)-carboxylate,
SCHEMBL1787596,
AWZZPACMXFVUMV-UHFFFAOYSA-N,
AKOS026674776,
ZINC117114294,
KS-00002483,
7-Acetyl-3-(tert-butyloxycarbonyl)-2,3,4,5-tetrahydro-1H-3-benzazepine,
CS-4341,
tert-butyl 7-acetyl-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate,
|
| Complexity | 399 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 289.167794g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 21 |
| Hydrogen Bond Acceptor Count | 3 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 289.4g/mol |
| Monoisotopic Mass | 289.167794g/mol |
| Rotatable Bond Count | 3 |
| Topological Polar Surface Area | 46.6Ų |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 2.8 |
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Certificate of Analysis
Lot Number