3,4,5-Trimethoxybenzaldehyde - CAS 86-81-7
Catalog: |
BB038070 |
Product Name: |
3,4,5-Trimethoxybenzaldehyde |
CAS: |
86-81-7 |
Synonyms: |
3,4,5-Trimethoxy-benzaldehyde; NSC 16692; Benzaldehyde, 3,4,5-trimethoxy- |
IUPAC Name: | 3,4,5-trimethoxybenzaldehyde |
Description: | 3,4,5-Trimethoxybenzaldehyde is an intermediate in the synthesis of a variety of drugs, in particular trimethoprim, used to treat bacterial infections, including urinary tract pathogens infection. |
Molecular Weight: | 196.20 |
Molecular Formula: | C10H12O4 |
Canonical SMILES: | COC1=CC(=CC(=C1OC)OC)C=O |
InChI: | InChI=1S/C10H12O4/c1-12-8-4-7(6-11)5-9(13-2)10(8)14-3/h4-6H,1-3H3 |
InChI Key: | OPHQOIGEOHXOGX-UHFFFAOYSA-N |
Boiling Point: | 311.4±37.0°C at 760 mmHg |
Melting Point: | >70°C |
Purity: | ≥98% |
Density: | 1.133 g/cm3 |
Solubility: | Soluble in Chloroform (Slightly), Methanol (Slightly) |
Appearance: | White to creamy powder or flakes |
Storage: | Store at 2-8°C under inert atmosphere |
MDL: | MFCD00003364 |
LogP: | 1.52490 |
Vapor Pressure: | 0.00113 [mmHg] |
GHS Hazard Statement: | H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] |
Precautionary Statement: | P264, P270, P280, P301+P312, P302+P352, P305+P351+P338, P321, P330, P332+P313, P337+P313, P362, and P501 |
Signal Word: | Warning |
Publication Number | Title | Priority Date |
CN-113429276-A | Green process synthesis method of 3,4, 5-trimethoxybenzaldehyde | 20210604 |
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PMID | Publication Date | Title | Journal |
33617879 | 20210101 | Selective targeting of the inactive state of hematopoietic cell kinase (Hck) with a stable curcumin derivative | The Journal of biological chemistry |
24010893 | 20130908 | Anti-Candida properties of asaronaldehyde of Acorus gramineus rhizome and three structural isomers | Chinese medicine |
22978227 | 20120801 | Synthesis and biological evaluation of combretastatin A-4 and three combretastatin-based hybrids | Natural product communications |
22746947 | 20120725 | 2,4,5-TMBA, a natural inhibitor of cyclooxygenase-2, suppresses adipogenesis and promotes lipolysis in 3T3-L1 adipocytes | Journal of agricultural and food chemistry |
22590339 | 20120501 | (2E)-1-(2,4-Dichloro-phen-yl)-3-(3,4,5-trimeth-oxy-phen-yl)prop-2-en-1-one | Acta crystallographica. Section E, Structure reports online |
Complexity: | 169 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 196.07355886 |
Formal Charge: | 0 |
Heavy Atom Count: | 14 |
Hydrogen Bond Acceptor Count: | 4 |
Hydrogen Bond Donor Count: | 0 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 196.07355886 |
Rotatable Bond Count: | 4 |
Topological Polar Surface Area: | 44.8 Å2 |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 0.9 |
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