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4-((4-Methylpiperazin-1-yl)methyl)-3-(trifluoromethyl)benzoic acid dihydrochloride , CAS No.859027-02-4
AVAILABLE TO ORDER
Storage
Room temperature
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Why this grade
for sensitive chromatographic and analytical workflows requiring minimal baseline interference.
Storage & shipping
Room temperature Ships Check lot-specific COA for exact specifications.
Quality documents
SDS, COA, datasheet, and spec sheet available for download. Lot-specific COA accessible via lot number lookup.
Literature proof
Cited in 0 peer-reviewed publications across chromatography, organic synthesis, and cross-coupling reactions.
Specifications
Storage
Room temperature
Names and Identifiers
| Canonical Smiles | CN1CCN(CC1)CC2=C(C=C(C=C2)C(=O)O)C(F)(F)F.Cl.Cl |
|---|---|
| IUPAC Name | 4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzoic acid;dihydrochloride |
| InChIKey | PPNMXEJPTKPASZ-UHFFFAOYSA-N |
| INCHI | 1S/C14H17F3N2O2.2ClH/c1-18-4-6-19(7-5-18)9-11-3-2-10(13(20)21)8-12(11)14(15,16)17;;/h2-3,8H,4-7,9H2,1H3,(H,20,21);2*1H |
| Isomeric SMILES | CN1CCN(CC1)CC2=C(C=C(C=C2)C(=O)O)C(F)(F)F.Cl.Cl |
| PubChem CID | 68691679 |
Documentation
📋 Safety Data Sheet (SDS)
Comprehensive hazard, handling, storage, and regulatory compliance document.
Download SDS →✅ Certificate of Analysis (COA)
Lot-specific quality data. Enter your lot number to retrieve the exact COA.
Look up COA →🔬 Specification Sheet
Full quality attributes and acceptance criteria for this grade.
View spec sheet →Advanced Data
3D Structure
Interactive Chemical Structure Model
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
C of A & Other Certificates(BSE/TSE, COO):
Analytical Chart:
Chemical and Physical Properties
| Molecular Weight | 375.200 g/mol |
|---|---|
| XLogP3 | |
| Hydrogen Bond Donor Count | 3 |
| Hydrogen Bond Acceptor Count | 7 |
| Rotatable Bond Count | 3 |
| Exact Mass | 374.078 Da |
| Monoisotopic Mass | 374.078 Da |
| Topological Polar Surface Area | 43.800 Ų |
| Heavy Atom Count | 23 |
| Formal Charge | 0 |
| Complexity | 368.000 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| The total count of all stereochemical bonds | 0 |
| Covalently-Bonded Unit Count | 3 |
Solution Calculators
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