| CAS Number | 116799-24-7 |
| Catalog Number | AG008YQ2(AGN-PC-07AF62) |
| Chemical Name | Tert-butyl (3-cyanopyridin-4-yl)carbamate |
| IUPAC Name | tert-butyl N-(3-cyanopyridin-4-yl)carbamate |
| InChI | InChI=1S/C11H13N3O2/c1-11(2,3)16-10(15)14-9-4-5-13-7-8(9)6-12/h4-5,7H,1-3H3,(H,13,14,15) |
| InChI Key | TUBXRNXUXJRXTR-UHFFFAOYSA-N |
| MDL Number | MFCD24475795 |
| Molecular Formula | C11H13N3O2 |
| Molecular Weight | 219.2398 |
| SMILES | CC(OC(NC1=C(C#N)C=NC=C1)=O)(C)C |
| Synonyms | tert-butyl (3-cyanopyridin-4-yl)carbamate,
116799-24-7,
4-(tert-Butyloxycarbonylamino)pyridine-3-carbonitrile,
Carbamic acid, (3-cyano-4-pyridinyl)-, 1,1-dimethylethyl ester (9CI),
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| Complexity | 300 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 219.101g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 16 |
| Hydrogen Bond Acceptor Count | 4 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 219.244g/mol |
| Monoisotopic Mass | 219.101g/mol |
| Rotatable Bond Count | 3 |
| Topological Polar Surface Area | 75A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 1.7 |
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Certificate of Analysis
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