| CAS Number | 927838-01-5 |
| Catalog Number | AG01A89P(AGN-PC-0W1AYH) |
| Chemical Name | 1-tert-butyl-6-chloro-1H,4H,5H-pyrazolo[3,4-d]pyrimidin-4-one |
| IUPAC Name | 1-tert-butyl-6-chloro-5H-pyrazolo[3,4-d]pyrimidin-4-one |
| InChI | InChI=1S/C9H11ClN4O/c1-9(2,3)14-6-5(4-11-14)7(15)13-8(10)12-6/h4H,1-3H3,(H,12,13,15) |
| InChI Key | OOUXWYRIBKVRRI-UHFFFAOYSA-N |
| MDL Number | MFCD16040011 |
| Molecular Formula | C9H11ClN4O |
| Molecular Weight | 226.6628 |
| SMILES | CC(N1C2=C(C(NC(=N2)Cl)=O)C=N1)(C)C |
| Synonyms | 1-tert-butyl-6-chloro-1H,4H,5H-pyrazolo[3,4-d]pyrimidin-4-one,
927838-01-5,
AC1Q1MKU,
ZINC47843878,
AKOS015830634,
AKOS030753420,
ZINC101732143,
MCULE-7697816437,
NE21933,
EN300-61101,
|
| Complexity | 323 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 226.062g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 15 |
| Hydrogen Bond Acceptor Count | 3 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 226.664g/mol |
| Monoisotopic Mass | 226.062g/mol |
| Rotatable Bond Count | 1 |
| Topological Polar Surface Area | 59.3A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 1.3 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number