| CAS Number | 683274-60-4 |
| Catalog Number | AG00FEBD(AGN-PC-0WCD1C) |
| Chemical Name | Tert-butyl 4-(5-cyanopyridin-2-yl)-1,4-diazepane-1-carboxylate |
| IUPAC Name | tert-butyl 4-(5-cyanopyridin-2-yl)-1,4-diazepane-1-carboxylate |
| InChI | InChI=1S/C16H22N4O2/c1-16(2,3)22-15(21)20-8-4-7-19(9-10-20)14-6-5-13(11-17)12-18-14/h5-6,12H,4,7-10H2,1-3H3 |
| InChI Key | UVEBEHOJOFYOIC-UHFFFAOYSA-N |
| MDL Number | MFCD03407523 |
| Molecular Formula | C16H22N4O2 |
| Molecular Weight | 302.3715 |
| SMILES | CC(OC(N1CCN(C2=NC=C(C#N)C=C2)CCC1)=O)(C)C |
| Synonyms | Tert-butyl 4-(5-cyanopyridin-2-yl)-1,4-diazepane-1-carboxylate,
683274-60-4,
AC1MBX20,
CTK7C8235,
5-Cyano-2-[4-butoxycarbonyl-1-(1,4-diazepenyl)]-pyridine,
8096AE,
ZINC20286886,
5-cyano-2-[4-butoxycarbonyl-1-(1,4-diazepenyl)]pyridine,
C16H22N4O2,
CID2757955,
|
| Complexity | 437 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 302.174g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 22 |
| Hydrogen Bond Acceptor Count | 5 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 302.378g/mol |
| Monoisotopic Mass | 302.174g/mol |
| Rotatable Bond Count | 3 |
| Topological Polar Surface Area | 69.5A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 2 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number