3,5-Dimethoxybenzoic acid - CAS 1132-21-4
Catalog: |
BB003144 |
Product Name: |
3,5-Dimethoxybenzoic acid |
CAS: |
1132-21-4 |
Synonyms: |
NSC 43744; NSC 8514; Benzoic acid, 3,5-dimethoxy- |
IUPAC Name: | 3,5-dimethoxybenzoic acid |
Description: | 3,5-Dimethoxybenzoic acid is isolated from Melia azedarach L. leaves and Calophyllum polyanthum with antifungal activity. It is an intermediate used in organic synthesis. |
Molecular Weight: | 182.17 |
Molecular Formula: | C9H10O4 |
Canonical SMILES: | COC1=CC(=CC(=C1)C(=O)O)OC |
InChI: | InChI=1S/C9H10O4/c1-12-7-3-6(9(10)11)4-8(5-7)13-2/h3-5H,1-2H3,(H,10,11) |
InChI Key: | IWPZKOJSYQZABD-UHFFFAOYSA-N |
Boiling Point: | 340.7±22.0°C at 760 mmHg |
Melting Point: | 178-180°C |
Purity: | ≥95% |
Density: | 1.214 g/cm3 |
Solubility: | Soluble in DMSO |
Appearance: | Almost White to Light Beige-pink Crystalline Powder |
Storage: | Store at RT |
MDL: | MFCD00002502 |
LogP: | 1.40200 |
Refractive Index: | 1.4500 (estimate) |
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 |
WO-2020237262-A1 | Compositions and methods related to tethered kethoxal derivatives | 20190522 |
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PMID | Publication Date | Title | Journal |
21886894 | 20110701 | Neglected disease - african sleeping sickness: recent synthetic and modeling advances | Scientia pharmaceutica |
20628965 | 20110201 | Antifungal compounds from Melia azedarach leaves for management of Ascochyta rabiei, the cause of chickpea blight | Natural product research |
21209898 | 20101230 | Divergent chemical cues elicit seed collecting by ants in an obligate multi-species mutualism in lowland Amazonia | PloS one |
19708767 | 20100601 | Conferin, potent antioxidant and anti-inflammatory isoflavone from Caragana conferta Benth | Journal of enzyme inhibition and medicinal chemistry |
20047276 | 20100211 | Antitrypanosomal activity of 1,2-dihydroquinolin-6-ols and their ester derivatives | Journal of medicinal chemistry |
Complexity: | 169 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 182.05790880 |
Formal Charge: | 0 |
Heavy Atom Count: | 13 |
Hydrogen Bond Acceptor Count: | 4 |
Hydrogen Bond Donor Count: | 1 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 182.05790880 |
Rotatable Bond Count: | 3 |
Topological Polar Surface Area: | 55.8 Å2 |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 2.2 |
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