| CAS Number | 948594-79-4 |
| Catalog Number | AG00IIME(AGN-PC-0WG3XI) |
| Chemical Name | tert-Butyl methyl 2-(5-bromopyrimidin-2-yl)malonate |
| IUPAC Name | 3-O-tert-butyl 1-O-methyl 2-(5-bromopyrimidin-2-yl)propanedioate |
| InChI | InChI=1S/C12H15BrN2O4/c1-12(2,3)19-11(17)8(10(16)18-4)9-14-5-7(13)6-15-9/h5-6,8H,1-4H3 |
| InChI Key | ATYNGAOEFUBJIW-UHFFFAOYSA-N |
| MDL Number | MFCD25509425 |
| Molecular Formula | C12H15BrN2O4 |
| Molecular Weight | 331.1625 |
| SMILES | COC(=O)C(C(=O)OC(C)(C)C)c1ncc(Br)cn1 |
| Synonyms | 948594-79-4,
tert-butyl methyl 2-(5-bromopyrimidin-2-yl)malonate,
1-tert-Butyl 3-methyl 2-(5-bromopyrimidin-2-yl)malonate,
SCHEMBL4206631,
methyl tert-butyl 2-(5-bromopyrimidin-2-yl)propanedioate,
MFCD25509425,
CS-0036346,
1-(tert-Butyl) 3-methyl 2-(5-bromopyrimidin-2-yl)malonate,
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| Complexity | 335 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 330.022g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 19 |
| Hydrogen Bond Acceptor Count | 6 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 331.166g/mol |
| Monoisotopic Mass | 330.022g/mol |
| Rotatable Bond Count | 6 |
| Topological Polar Surface Area | 78.4A^2 |
| Undefined Atom Stereocenter Count | 1 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 1.8 |
GHS Hazard and Precautionary Statements
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Certificate of Analysis
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