2,6-Dimethoxybenzoic acid - CAS 1466-76-8
Catalog: |
BB010114 |
Product Name: |
2,6-Dimethoxybenzoic acid |
CAS: |
1466-76-8 |
Synonyms: |
2,6-dimethoxybenzoic acid |
Application: |
2,6-Dimethoxybenzoic Acid is used in the synthesis of indoles as well as coumarins related to Novobiocin (N888500), used as potent inhibitors of heat-shock protein 90 in the treatment of breast cancer. |
IUPAC Name: | 2,6-dimethoxybenzoic acid |
Description: | 2,6-Dimethoxybenzoic acid is a natural phenol found in the herbs of Curculigo orchioides. |
Molecular Weight: | 182.17 |
Molecular Formula: | C9H10O4 |
Canonical SMILES: | COC1=C(C(=CC=C1)OC)C(=O)O |
InChI: | InChI=1S/C9H10O4/c1-12-6-4-3-5-7(13-2)8(6)9(10)11/h3-5H,1-2H3,(H,10,11) |
InChI Key: | MBIZFBDREVRUHY-UHFFFAOYSA-N |
Boiling Point: | 314.5 °C at 760 mmHg |
Melting Point: | 186 °C |
Purity: | > 98 % |
Density: | 1.214 g/cm3 |
Appearance: | Powder |
MDL: | MFCD00002437 |
LogP: | 1.40200 |
Quality Standard: | Enterprise Standard |
GHS Hazard Statement: | H302 (40.78%): Harmful if swallowed [Warning Acute toxicity, oral] |
Precautionary Statement: | P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P340, P305+P351+P338, P312, P321, P330, P332+P313, P337+P313, P362, P403+P233, P405, and P501 |
Signal Word: | Warning |
Publication Number | Title | Priority Date |
CN-113201037-A | Compound and standard decoction of rhizoma curculiginis containing compound | 20210428 |
CN-112480018-A | TRPV3 small-molecule allosteric inhibitor and preparation method thereof | 20201130 |
CN-111518147-A | Benzoylanilide compound and application thereof in preparing sensitizer of pseudomonas aeruginosa inhibitor | 20200429 |
EP-3892602-A1 | Method for the preparation of deuterated or tritiated compounds | 20200408 |
WO-2021205296-A1 | Method of treating covid-19 | 20200405 |
PMID | Publication Date | Title | Journal |
23124460 | 20121101 | Supramolecular association in proton-transfer adducts containing benzamidinium cations. II. Concomitant polymorphs of the molecular salt of 2,6-dimethoxybenzoic acid with benzamidine | Acta crystallographica. Section C, Crystal structure communications |
22346912 | 20120201 | 4-Meth-oxy-benzamidinium 2,6-dimeth-oxy-benzoate | Acta crystallographica. Section E, Structure reports online |
22199883 | 20111201 | A new polymorph of 2,6-dimeth-oxy-benzoic acid | Acta crystallographica. Section E, Structure reports online |
21282059 | 20110215 | Kinetic and docking studies of phenol-based inhibitors of carbonic anhydrase isoforms I, II, IX and XII evidence a new binding mode within the enzyme active site | Bioorganic & medicinal chemistry |
20839200 | 20101011 | Synthesis of aryl ketones by palladium(II)-catalyzed decarboxylative addition of benzoic acids to nitriles | Angewandte Chemie (International ed. in English) |
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: | 0.7 |
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