| CAS Number | 2031258-67-8 |
| Catalog Number | AG01BUO9 |
| Chemical Name | tert-butyl 4-(prop-2-yn-1-yl)-1,4-diazepane-1-carboxylate |
| IUPAC Name | tert-butyl 4-prop-2-ynyl-1,4-diazepane-1-carboxylate |
| InChI | InChI=1S/C13H22N2O2/c1-5-7-14-8-6-9-15(11-10-14)12(16)17-13(2,3)4/h1H,6-11H2,2-4H3 |
| InChI Key | PAMXNDHEMRUQJQ-UHFFFAOYSA-N |
| MDL Number | MFCD30345352 |
| Molecular Formula | C13H22N2O2 |
| Molecular Weight | 238.3260 |
| SMILES | CC(OC(N1CCN(CC#C)CCC1)=O)(C)C |
| Synonyms | tert-butyl 4-(prop-2-yn-1-yl)-1,4-diazepane-1-carboxylate,
2031258-67-8,
ZINC123009103,
|
| Complexity | 311 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 238.168g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 17 |
| Hydrogen Bond Acceptor Count | 3 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 238.331g/mol |
| Monoisotopic Mass | 238.168g/mol |
| Rotatable Bond Count | 3 |
| Topological Polar Surface Area | 32.8A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 1.4 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number