| CAS Number | 1181458-11-6 |
| Catalog Number | AG019V0F |
| Chemical Name | 3-[(4-methylpiperazin-1-yl)methyl]benzoic acid dihydrochloride |
| IUPAC Name | 3-[(4-methylpiperazin-1-yl)methyl]benzoic acid;dihydrochloride |
| InChI | InChI=1S/C13H18N2O2.2ClH/c1-14-5-7-15(8-6-14)10-11-3-2-4-12(9-11)13(16)17;;/h2-4,9H,5-8,10H2,1H3,(H,16,17);2*1H |
| InChI Key | ZLTDLHHJQFMPRC-UHFFFAOYSA-N |
| MDL Number | MFCD08669535 |
| Molecular Formula | C13H20Cl2N2O2 |
| Molecular Weight | 307.2161 |
| SMILES | Cl.Cl.CN1CCN(CC2=CC(C(O)=O)=CC=C2)CC1 |
| Synonyms | 3-[(4-methylpiperazin-1-yl)methyl]benzoic acid dihydrochloride,
1181458-11-6,
AC1Q3AJ0,
CTK6I3199,
AKOS008030883,
MCULE-4043319160,
NE20667,
EN300-43379,
Z444311632,
|
| Complexity | 262 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 3 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 306.09g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 19 |
| Hydrogen Bond Acceptor Count | 4 |
| Hydrogen Bond Donor Count | 3 |
| Isotope Atom Count | 0 |
| Molecular Weight | 307.215g/mol |
| Monoisotopic Mass | 306.09g/mol |
| Rotatable Bond Count | 3 |
| 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