2,3-Dimethoxybenzaldehyde - CAS 86-51-1
Catalog: |
BB037965 |
Product Name: |
2,3-Dimethoxybenzaldehyde |
CAS: |
86-51-1 |
Synonyms: |
o-Veratraldehyde; 5,6-Dimethoxybenzaldehyde; Benzaldehyde, 2,3-dimethoxy-; NSC 403661 |
IUPAC Name: | 2,3-dimethoxybenzaldehyde |
Description: | 2,3-Dimethoxybenzaldehyde, a derivative of benzaldehyde, has high antifungal activity (MIC = 2.5 mM) and can be used to synthesize berberine. |
Molecular Weight: | 166.17 |
Molecular Formula: | C9H10O3 |
Canonical SMILES: | COC1=CC=CC(=C1OC)C=O |
InChI: | InChI=1S/C9H10O3/c1-11-8-5-3-4-7(6-10)9(8)12-2/h3-6H,1-2H3 |
InChI Key: | JIVGSHFYXPRRSZ-UHFFFAOYSA-N |
Boiling Point: | 266.7±20.0°C at 760 mmHg |
Melting Point: | 48-52°C |
Purity: | ≥95% |
Density: | 1.114 g/cm3 |
Solubility: | Soluble in DMSO |
Appearance: | White to brown crystalline powder |
Storage: | Store at 2-8°C, stored under nitrogen |
MDL: | MFCD00003309 |
LogP: | 1.51630 |
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 |
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PMID | Publication Date | Title | Journal |
23571415 | 20130601 | Structure-based identification of OATP1B1/3 inhibitors | Molecular pharmacology |
22319609 | 20120101 | Can phlorotannins purified extracts constitute a novel pharmacological alternative for microbial infections with associated inflammatory conditions? | PloS one |
22058781 | 20111001 | (2E)-1-(5-Chloro-thio-phen-2-yl)-3-(2,3-dimeth-oxy-phen-yl)prop-2-en-1-one | Acta crystallographica. Section E, Structure reports online |
22059008 | 20110901 | N,N'-Bis(2,3-dimeth-oxy-benzyl-idene)ethane-1,2-diamine | Acta crystallographica. Section E, Structure reports online |
21627838 | 20110531 | Antifungal activity of redox-active benzaldehydes that target cellular antioxidation | Annals of clinical microbiology and antimicrobials |
Complexity: | 147 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 166.062994177 |
Formal Charge: | 0 |
Heavy Atom Count: | 12 |
Hydrogen Bond Acceptor Count: | 3 |
Hydrogen Bond Donor Count: | 0 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 166.062994177 |
Rotatable Bond Count: | 3 |
Topological Polar Surface Area: | 35.5 Å2 |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 1.1 |
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