3-(4-Methyl-1-piperazinylsulfonyl)benzoic Acid - CAS 380339-63-9
Catalog: |
BB023494 |
Product Name: |
3-(4-Methyl-1-piperazinylsulfonyl)benzoic Acid |
CAS: |
380339-63-9 |
Synonyms: |
3-[(4-methyl-1-piperazinyl)sulfonyl]benzoic acid; 3-(4-methylpiperazin-1-yl)sulfonylbenzoic acid |
IUPAC Name: | 3-(4-methylpiperazin-1-yl)sulfonylbenzoic acid |
Description: | 3-(4-Methyl-1-piperazinylsulfonyl)benzoic Acid (CAS# 380339-63-9) is a useful research chemical compound. |
Molecular Weight: | 284.33 |
Molecular Formula: | C12H16N2O4S |
Canonical SMILES: | CN1CCN(CC1)S(=O)(=O)C2=CC=CC(=C2)C(=O)O |
InChI: | InChI=1S/C12H16N2O4S/c1-13-5-7-14(8-6-13)19(17,18)11-4-2-3-10(9-11)12(15)16/h2-4,9H,5-8H2,1H3,(H,15,16) |
InChI Key: | VJVSNPXBBRHNRF-UHFFFAOYSA-N |
Solubility: | 42 [ug/mL] (The mean of the results at pH 7.4) |
MDL: | MFCD02725037 |
LogP: | 2.37150 |
GHS Hazard Statement: | H303 (100%): May be harmful if swallowed [Warning Acute toxicity, oral] |
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 |
US-2017349607-A1 | Compounds active towards bromodomains | 20140801 |
US-10752640-B2 | Compounds active towards bromodomains | 20140801 |
EP-3174868-B1 | Compounds active towards bromodomains | 20140801 |
AU-2014281398-A1 | Substituted (E)-N'-(1-phenylethylidene) benzohydrazide analogs as histone demethylase inhibitors | 20130619 |
AU-2014281398-B2 | Substituted (E)-N'-(1-phenylethylidene) benzohydrazide analogs as histone demethylase inhibitors | 20130619 |
Complexity: | 424 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 284.08307817 |
Formal Charge: | 0 |
Heavy Atom Count: | 19 |
Hydrogen Bond Acceptor Count: | 6 |
Hydrogen Bond Donor Count: | 1 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 284.08307817 |
Rotatable Bond Count: | 3 |
Topological Polar Surface Area: | 86.3 Å2 |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | -1.9 |
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