| CAS Number | 1956366-57-6 |
| Catalog Number | AG01DFLQ |
| Chemical Name | 1-tert-Butyl 3-ethyl 2-(5-bromopyrimidin-2-yl)malonate |
| IUPAC Name | 3-O-tert-butyl 1-O-ethyl 2-(5-bromopyrimidin-2-yl)propanedioate |
| InChI | InChI=1S/C13H17BrN2O4/c1-5-19-11(17)9(12(18)20-13(2,3)4)10-15-6-8(14)7-16-10/h6-7,9H,5H2,1-4H3 |
| InChI Key | KHZLBXOZQBWCGO-UHFFFAOYSA-N |
| MDL Number | MFCD29917113 |
| Molecular Formula | C13H17BrN2O4 |
| Molecular Weight | 345.1891 |
| SMILES | CCOC(=O)C(C(=O)OC(C)(C)C)c1ncc(Br)cn1 |
| Synonyms | 1-tert-Butyl 3-ethyl 2-(5-bromopyrimidin-2-yl)malonate,
1956366-57-6,
MFCD29917113,
TZ001054,
CS-0039643,
1-t-Butyl 3-ethyl 2-(5-bromopyrimidin-2-yl)malonate,
1-(tert-Butyl) 3-ethyl 2-(5-bromopyrimidin-2-yl)malonate,
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| Complexity | 349 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 344.037g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 20 |
| Hydrogen Bond Acceptor Count | 6 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 345.193g/mol |
| Monoisotopic Mass | 344.037g/mol |
| Rotatable Bond Count | 7 |
| Topological Polar Surface Area | 78.4A^2 |
| Undefined Atom Stereocenter Count | 1 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 2.2 |
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Certificate of Analysis
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