| CAS Number | 402848-99-1 |
| Catalog Number | AG00CKBM(AGN-PC-0RMOMH) |
| Chemical Name | 5-bromo-2,4-dioxo-3,4-dihydro-2H-pyrimidine-1-carboxylic acid tert-butyl ester |
| IUPAC Name | tert-butyl 5-bromo-2,4-dioxopyrimidine-1-carboxylate |
| InChI | InChI=1S/C9H11BrN2O4/c1-9(2,3)16-8(15)12-4-5(10)6(13)11-7(12)14/h4H,1-3H3,(H,11,13,14) |
| InChI Key | LQVWNBHZZXYLBF-UHFFFAOYSA-N |
| MDL Number | MFCD24475089 |
| Molecular Formula | C9H11BrN2O4 |
| Molecular Weight | 291.0986 |
| SMILES | BrC=1C(NC(N(C1)C(=O)OC(C)(C)C)=O)=O |
| Synonyms | 402848-99-1,
tert-butyl 5-bromo-2,4-dioxo-1,2,3,4-tetrahydropyrimidine-1-carboxylate,
SCHEMBL8235112,
Tert-butyl 5-bromo-2,4-dioxo-pyrimidine-1-carboxylate,
LQVWNBHZZXYLBF-UHFFFAOYSA-N,
ZINC34551373,
NE17131,
1-(tert-Butyloxycarbonyl)-5-bromouracil,
1-Boc-5-bromopyrimidine-2,4(1H,3H)-dione,
tert-Butyl 5-bromo-2,4-dioxo-3,4-dihydropyrimidine-1(2H)-carboxylate,
CID10891610,
|
| Complexity | 384 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 289.99g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 16 |
| Hydrogen Bond Acceptor Count | 4 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 291.101g/mol |
| Monoisotopic Mass | 289.99g/mol |
| Rotatable Bond Count | 2 |
| Topological Polar Surface Area | 75.7A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 0.9 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number