| CAS Number | 1273567-28-4 |
| Catalog Number | AG019ZHO |
| Chemical Name | 1-(tert-butoxycarbonyl)-2,3,6,7-tetrahydro-1h-azepine-4-carboxylic acid |
| IUPAC Name | 1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3,6,7-tetrahydroazepine-4-carboxylic acid |
| InChI | InChI=1S/C12H19NO4/c1-12(2,3)17-11(16)13-7-4-5-9(6-8-13)10(14)15/h5H,4,6-8H2,1-3H3,(H,14,15) |
| InChI Key | BIZVXLWINVPLDJ-UHFFFAOYSA-N |
| MDL Number | MFCD18791221 |
| Molecular Formula | C12H19NO4 |
| Molecular Weight | 241.2836 |
| SMILES | CC(OC(N1CCC(C(O)=O)=CCC1)=O)(C)C |
| Synonyms | 1-[(tert-butoxy)carbonyl]-2,3,6,7-tetrahydro-1H-azepine-4-carboxylic acid,
1273567-28-4,
1-(tert-Butoxycarbonyl)-2,3,6,7-tetrahydro-1H-azepine-4-carboxylic acid,
|
| Complexity | 341 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 241.131g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 17 |
| Hydrogen Bond Acceptor Count | 4 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 241.287g/mol |
| Monoisotopic Mass | 241.131g/mol |
| Rotatable Bond Count | 3 |
| Topological Polar Surface Area | 66.8A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 1.5 |
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Certificate of Analysis
Lot Number