| CAS Number | 1171325-50-0 |
| Catalog Number | AG019UV3 |
| Chemical Name | 2-(4-[(4-Methylbenzene)sulfonyl]piperazin-1-yl)acetic acid hydrochloride |
| IUPAC Name | 2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]acetic acid;hydrochloride |
| InChI | InChI=1S/C13H18N2O4S.ClH/c1-11-2-4-12(5-3-11)20(18,19)15-8-6-14(7-9-15)10-13(16)17;/h2-5H,6-10H2,1H3,(H,16,17);1H |
| InChI Key | ZRGCLEKXOSMGHI-UHFFFAOYSA-N |
| MDL Number | MFCD08273000 |
| Molecular Formula | C13H19ClN2O4S |
| Molecular Weight | 334.8190 |
| SMILES | Cl.CC1=CC=C(S(N2CCN(CC(O)=O)CC2)(=O)=O)C=C1 |
| Synonyms | 1171325-50-0,
2-[4-(4-methylbenzenesulfonyl)piperazin-1-yl]acetic acid hydrochloride,
2-(4-Tosylpiperazin-1-yl)acetic acid hydrochloride,
2-{4-[(4-methylbenzene)sulfonyl]piperazin-1-yl}acetic acid hydrochloride,
AC1Q39G7,
CTK8E1014,
MCULE-4694912462,
NE23260,
EN300-42917,
Z449369030,
[4-(Toluene-4-sulfonyl)-piperazin-1-yl]-aceticacid hydrochloride,
[4-(toluene-4-sulfonyl)piperazin-1-yl]acetic acid hydrochloride,
|
| Complexity | 430 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 2 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 334.075g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 21 |
| Hydrogen Bond Acceptor Count | 6 |
| Hydrogen Bond Donor Count | 2 |
| Isotope Atom Count | 0 |
| Molecular Weight | 334.815g/mol |
| Monoisotopic Mass | 334.075g/mol |
| Rotatable Bond Count | 4 |
| Topological Polar Surface Area | 86.3A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number