1,4-Benzodioxane-6-carboxylic acid - CAS 4442-54-0
Catalog: |
BB025608 |
Product Name: |
1,4-Benzodioxane-6-carboxylic acid |
CAS: |
4442-54-0 |
Synonyms: |
2,3-dihydro-1,4-benzodioxin-6-carboxylic acid; 2,3-dihydro-1,4-benzodioxine-6-carboxylic acid |
IUPAC Name: | 2,3-dihydro-1,4-benzodioxine-6-carboxylic acid |
Description: | 1,4-Benzodioxane-6-carboxylic Acid (CAS# 4442-54-0) is used in the preparation of new anti-inflammatory compounds containing the 1,4-benzodioxine system. |
Molecular Weight: | 180.16 |
Molecular Formula: | C9H8O4 |
Canonical SMILES: | C1COC2=C(O1)C=CC(=C2)C(=O)O |
InChI: | InChI=1S/C9H8O4/c10-9(11)6-1-2-7-8(5-6)13-4-3-12-7/h1-2,5H,3-4H2,(H,10,11) |
InChI Key: | JWZQJTGQFHIRFQ-UHFFFAOYSA-N |
Boiling Point: | 339.8 °C at 760 mmHg |
Purity: | 98.0% |
Density: | 1.376 g/cm3 |
MDL: | MFCD00463509 |
LogP: | 1.15600 |
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-113200956-A | Sulfabenzamide derivative and preparation method and application thereof | 20210518 |
WO-2021182457-A1 | Novel 3,5-diaminobenzoic acid compound, and pin1 inhibitor and therapeutic agent for inflammatory diseases using same | 20200312 |
WO-2021068950-A1 | Amide compound and medical use thereof as sting inhibitor | 20191012 |
WO-2021045879-A1 | Synthesis of deuterated aldehydes | 20190903 |
WO-2020224396-A1 | Compounds inhibiting tdg activity | 20190509 |
PMID | Publication Date | Title | Journal |
19926362 | 20100201 | Anticancer activity of dinuclear gallium(III) carboxylate complexes | European journal of medicinal chemistry |
18760840 | 20081201 | Study of the cytotoxic activity of di and triphenyltin(IV) carboxylate complexes | Journal of inorganic biochemistry |
17517512 | 20070715 | Synthesis and biological activity of new anti-inflammatory compounds containing the 1,4-benzodioxine and/or pyrrole system | Bioorganic & medicinal chemistry |
Complexity: | 204 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 180.04225873 |
Formal Charge: | 0 |
Heavy Atom Count: | 13 |
Hydrogen Bond Acceptor Count: | 4 |
Hydrogen Bond Donor Count: | 1 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 180.04225873 |
Rotatable Bond Count: | 1 |
Topological Polar Surface Area: | 55.8 Å2 |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 0.3 |
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