| CAS Number | 206882-35-1 |
| Catalog Number | AG00CFQ5(AGN-PC-00P0KE) |
| Chemical Name | 2-(Chloromethyl)pyrimidin-1-ium-1-olate |
| IUPAC Name | 2-(chloromethyl)-1-oxidopyrimidin-1-ium |
| InChI | InChI=1S/C5H5ClN2O/c6-4-5-7-2-1-3-8(5)9/h1-3H,4H2 |
| InChI Key | CQXXFUHHJBPEID-UHFFFAOYSA-N |
| MDL Number | MFCD14705853 |
| Molecular Formula | C5H5ClN2O |
| Molecular Weight | 144.5590 |
| SMILES | [O-][N+]1=C(CCl)N=CC=C1 |
| Synonyms | 2-(chloromethyl)pyrimidin-1-ium-1-olate,
206882-35-1,
AC1Q220J,
SCHEMBL10927290,
CTK6H6990,
2-(Chloromethyl)pyrimidine 1-oxide,
ZINC39052338,
AKOS026728298,
NE42315,
EN300-59979,
Pyrimidine, 2-(chloromethyl)-, 1-oxide (9CI),
Pyrimidine,2- -,1-oxide,
|
| Complexity | 91 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 144.009g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 9 |
| Hydrogen Bond Acceptor Count | 2 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 144.558g/mol |
| Monoisotopic Mass | 144.009g/mol |
| Rotatable Bond Count | 1 |
| Topological Polar Surface Area | 38.4A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | -0.4 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number