| CAS Number | 1135318-57-8 |
| Catalog Number | AG01DZO5(AGN-PC-0WP00X) |
| Chemical Name | 1-(3,4-Dihydroxyphenyl)-2-(3-ethyl-1H-pyrazol-1-yl)ethanoneHydrochloride |
| IUPAC Name | 1-(3,4-dihydroxyphenyl)-2-(2-ethylimidazol-1-yl)ethanone;hydrochloride |
| InChI | InChI=1S/C13H14N2O3.ClH/c1-2-13-14-5-6-15(13)8-12(18)9-3-4-10(16)11(17)7-9;/h3-7,16-17H,2,8H2,1H3;1H |
| InChI Key | VTSPJLHFXSMCCC-UHFFFAOYSA-N |
| MDL Number | MFCD25563261 |
| Molecular Formula | C13H15ClN2O3 |
| Molecular Weight | 282.7228 |
| SMILES | OC1=CC=C(C(CN2C=CN=C2CC)=O)C=C1O.Cl |
| Synonyms | ML095,
1135318-57-8,
MLS-0315848.0001,
MLS002460469,
CHEMBL1699317,
AOB1582,
AS-16671,
SMR001382686,
1-(3,4-Dihydroxyphenyl)-2-(3-ethyl-1H-pyrazol-1-yl)ethanone hydrochloride,
1-(3,4-Dihydroxyphenyl)-2-(3-ethyl-1H-pyrazol-1-yl)ethanoneHydrochloride,
VTSPJLHFXSMCCC-UHFFFAOYSA-N,
|
| Complexity | 298 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 2 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 282.077g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 19 |
| Hydrogen Bond Acceptor Count | 4 |
| Hydrogen Bond Donor Count | 3 |
| Isotope Atom Count | 0 |
| Molecular Weight | 282.724g/mol |
| Monoisotopic Mass | 282.077g/mol |
| Rotatable Bond Count | 4 |
| Topological Polar Surface Area | 75.4A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number