| CAS Number | 948018-60-8 |
| Catalog Number | AG019VZB |
| Chemical Name | 3-fluoro-4-(4-methylpiperazin-1-yl)benzoic acid hydrochloride |
| IUPAC Name | 3-fluoro-4-(4-methylpiperazin-1-yl)benzoic acid;hydrochloride |
| InChI | InChI=1S/C12H15FN2O2.ClH/c1-14-4-6-15(7-5-14)11-3-2-9(12(16)17)8-10(11)13;/h2-3,8H,4-7H2,1H3,(H,16,17);1H |
| InChI Key | YRHMNGGCRCNNGJ-UHFFFAOYSA-N |
| MDL Number | MFCD12912789 |
| Molecular Formula | C12H16ClFN2O2 |
| Molecular Weight | 274.7190 |
| SMILES | Cl.CN1CCN(C2=C(F)C=C(C(O)=O)C=C2)CC1 |
| Synonyms | 3-fluoro-4-(4-methylpiperazin-1-yl)benzoic acid hydrochloride,
948018-60-8,
AC1Q3BO0,
SCHEMBL4284877,
CTK6I3045,
MCULE-3403775087,
NE50701,
EN300-49970,
Z600428508,
Benzoic acid, 3-fluoro-4-(4-methyl-1-piperazinyl)-, hydrochloride,
|
| Complexity | 280 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 2 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 274.088g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 18 |
| Hydrogen Bond Acceptor Count | 5 |
| Hydrogen Bond Donor Count | 2 |
| Isotope Atom Count | 0 |
| Molecular Weight | 274.72g/mol |
| Monoisotopic Mass | 274.088g/mol |
| Rotatable Bond Count | 2 |
| Topological Polar Surface Area | 43.8A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number