Methyl 4-methoxysalicylate - CAS 5446-02-6
Catalog: |
BB028677 |
Product Name: |
Methyl 4-methoxysalicylate |
CAS: |
5446-02-6 |
Synonyms: |
methyl 2-hydroxy-4-methoxybenzoate |
IUPAC Name: | methyl 2-hydroxy-4-methoxybenzoate |
Description: | Methyl 4-methoxysalicylate (CAS# 5446-02-6) is an organic building block, used for the synthesis of (+)-coriandrone A and B, two bioactive natural products. It can also be used for the preparation of Dimethoxybenzofuran derivatives as potent and selective inhibitors of CYP2A6. |
Molecular Weight: | 182.17 |
Molecular Formula: | C9H10O4 |
Canonical SMILES: | COC1=CC(=C(C=C1)C(=O)OC)O |
InChI: | InChI=1S/C9H10O4/c1-12-6-3-4-7(8(10)5-6)9(11)13-2/h3-5,10H,1-2H3 |
InChI Key: | ZICRWXFGZCVTBZ-UHFFFAOYSA-N |
Boiling Point: | 134 °C / 7 mmHg |
Melting Point: | 49-53 °C |
Purity: | 98 % |
Density: | 1.216 g/cm3 |
Appearance: | White to light yellow crystalline powder |
LogP: | 1.18740 |
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-112979571-A | AKR1C3 selective inhibitor, preparation method and application thereof | 20210224 |
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WO-2021198199-A1 | Flavor composition | 20200331 |
Complexity: | 181 |
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: | 2.4 |
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