| CAS Number | 777856-67-4 |
| Catalog Number | AG00ICVW(AGN-PC-0WAHWC) |
| Chemical Name | tert-butyl N-[3-(pyridin-4-yl)prop-2-yn-1-yl]carbamate |
| IUPAC Name | tert-butyl N-(3-pyridin-4-ylprop-2-ynyl)carbamate |
| InChI | InChI=1S/C13H16N2O2/c1-13(2,3)17-12(16)15-8-4-5-11-6-9-14-10-7-11/h6-7,9-10H,8H2,1-3H3,(H,15,16) |
| InChI Key | CMUKAIRUEFEMGD-UHFFFAOYSA-N |
| MDL Number | MFCD24447935 |
| Molecular Formula | C13H16N2O2 |
| Molecular Weight | 232.2783 |
| SMILES | CC(OC(NCC#CC1=CC=NC=C1)=O)(C)C |
| Synonyms | N-Boc-3-(4-Pyridyl)-2-propyn-1-amine,
777856-67-4,
tert-butyl N-[3-(pyridin-4-yl)prop-2-yn-1-yl]carbamate,
AKOS027257014,
ZINC170668133,
SY030744,
MFCD24447935 (95%),
Z1993522689,
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| Complexity | 313 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 232.121g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 17 |
| Hydrogen Bond Acceptor Count | 3 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 232.283g/mol |
| Monoisotopic Mass | 232.121g/mol |
| Rotatable Bond Count | 4 |
| Topological Polar Surface Area | 51.2A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 1.7 |
GHS Hazard and Precautionary Statements
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Certificate of Analysis
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