4-(4-Methyl-1-piperazinylmethyl)benzoic Acid - CAS 106261-48-7
Catalog: |
BB001843 |
Product Name: |
4-(4-Methyl-1-piperazinylmethyl)benzoic Acid |
CAS: |
106261-48-7 |
Synonyms: |
4-[(4-methyl-1-piperazinyl)methyl]benzoic acid; 4-[(4-methylpiperazin-1-yl)methyl]benzoic acid |
IUPAC Name: | 4-[(4-methylpiperazin-1-yl)methyl]benzoic acid |
Description: | An Intermediate of Imatinib. |
Molecular Weight: | 234.29 |
Molecular Formula: | C13H18N2O2 |
Canonical SMILES: | CN1CCN(CC1)CC2=CC=C(C=C2)C(=O)O |
InChI: | InChI=1S/C13H18N2O2/c1-14-6-8-15(9-7-14)10-11-2-4-12(5-3-11)13(16)17/h2-5H,6-10H2,1H3,(H,16,17) |
InChI Key: | ZJUXJQSYXBYFFO-UHFFFAOYSA-N |
Boiling Point: | 377.198 °C at 760 mmHg |
Melting Point: | 235 °C |
Purity: | > 95 % |
Density: | 1.175 g/cm3 |
Appearance: | Solid |
Storage: | Sealed in dry, Room Temperature |
LogP: | 1.00800 |
GHS Hazard Statement: | H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] |
Precautionary Statement: | P261, P264, P271, P280, P302+P352, P304+P340, P305+P351+P338, P312, P321, P332+P313, P337+P313, P362, P403+P233, P405, and P501 |
Signal Word: | Warning |
Publication Number | Title | Priority Date |
CN-113350347-A | Novel use of indazole compound | 20200305 |
WO-2021174581-A1 | New use of indazole compound | 20200305 |
WO-2021140425-A1 | A process for preparation of imatinib by using vilsmeier reagent | 20200112 |
WO-2021074138-A1 | Synthesis of 6-methyl-n1-(4-(pyridin-3-yl)pyrimidin-2-yl)benzene-1,3-diamine | 20191014 |
WO-2021005583-A1 | Camptothecin derivatives with a disulfide moiety and a piperazine moiety | 20190711 |
PMID | Publication Date | Title | Journal |
21523064 | 20110115 | 1-Methyl-piperazine-1,4-diium dipicrate | Acta crystallographica. Section E, Structure reports online |
21582181 | 20090213 | 4-(4-Carboxy-benz-yl)-1-methyl-piperazin-1-ium picrate | Acta crystallographica. Section E, Structure reports online |
17307328 | 20070411 | Identification of imatinib mesylate degradation products obtained under stress conditions | Journal of pharmaceutical and biomedical analysis |
Complexity: | 254 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 234.136827821 |
Formal Charge: | 0 |
Heavy Atom Count: | 17 |
Hydrogen Bond Acceptor Count: | 4 |
Hydrogen Bond Donor Count: | 1 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 234.136827821 |
Rotatable Bond Count: | 3 |
Topological Polar Surface Area: | 43.8 Å2 |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | -1.2 |
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