Piperonylic acid - CAS 94-53-1
Catalog: |
BB041409 |
Product Name: |
Piperonylic acid |
CAS: |
94-53-1 |
Synonyms: |
1,3-benzodioxole-5-carboxylic acid |
IUPAC Name: | 1,3-benzodioxole-5-carboxylic acid |
Description: | Piperonylic acid (CAS# 94-53-1) is a useful research chemical. |
Molecular Weight: | 166.13 |
Molecular Formula: | C8H6O4 |
Canonical SMILES: | C1OC2=C(O1)C=C(C=C2)C(=O)O |
InChI: | InChI=1S/C8H6O4/c9-8(10)5-1-2-6-7(3-5)12-4-11-6/h1-3H,4H2,(H,9,10) |
InChI Key: | VDVJGIYXDVPQLP-UHFFFAOYSA-N |
Boiling Point: | 180 °C (1 torr) |
Melting Point: | 229-235 °C |
Flash Point: | 139.6°C |
Purity: | 97 % |
Density: | 1.468 g/cm3 |
Solubility: | 1424 mg/L at 25 °C (est) |
Appearance: | White to light yellow crystal powde |
Storage: | Store in a tightly closed container. Store in a cool, dry, well-ventilated area away from incompatible substances. |
MDL: | MFCD00005830 |
LogP: | 1.11350 |
Refractive Index: | 1.612 |
Stability: | Stable under normal temperatures and pressures. |
GHS Hazard Statement: | H302 (88.64%): Harmful if swallowed [Warning Acute toxicity, oral] |
Precautionary Statement: | P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P340, P305+P351+P338, P310, P312, P321, P330, P332+P313, P337+P313, P362, P403+P233, P405, and P501 |
Signal Word: | Danger |
Publication Number | Title | Priority Date |
CN-112479921-A | Compound with PPAR delta agonist activity, pharmaceutical composition and medical application | 20201204 |
WO-2021161083-A1 | An efficient process for preparation of acyl derivatives of alkylenedioxybenzenes | 20200213 |
US-2021174983-A1 | Compositions for the filling of high aspect ratio vertical interconnect access (via) holes | 20191204 |
WO-2021112933-A1 | Compositions for the filling of high aspect ratio vertical interconnect access (via) holes | 20191204 |
CN-110577457-A | Copper-catalyzed carboxylation reaction method of arylboronic acid and carbon dioxide | 20190920 |
PMID | Publication Date | Title | Journal |
22424148 | 20120412 | Fragment-based design of symmetrical bis-benzimidazoles as selective inhibitors of the trimethoprim-resistant, type II R67 dihydrofolate reductase | Journal of medicinal chemistry |
22734410 | 20120101 | [Study on the bioactive constituents of Piper wallichii] | Zhong yao cai = Zhongyaocai = Journal of Chinese medicinal materials |
21489652 | 20110915 | Exogenous caffeic acid inhibits the growth and enhances the lignification of the roots of soybean (Glycine max) | Journal of plant physiology |
19342120 | 20090901 | Accumulation of p-hydroxybenzoic acid in hairy roots of Daucus carota 2: confirming biosynthetic steps through feeding of inhibitors and precursors | Journal of plant physiology |
19515570 | 20090715 | New furanoflavanoids, intestinal alpha-glucosidase inhibitory and free-radical (DPPH) scavenging, activity from antihyperglycemic root extract of Derris indica (Lam.) | Bioorganic & medicinal chemistry |
Complexity: | 192 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 166.02660867 |
Formal Charge: | 0 |
Heavy Atom Count: | 12 |
Hydrogen Bond Acceptor Count: | 4 |
Hydrogen Bond Donor Count: | 1 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 166.02660867 |
Rotatable Bond Count: | 1 |
Topological Polar Surface Area: | 55.8 Å2 |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 0.4 |
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