2,4,5-Trimethoxybenzaldehyde - CAS 4460-86-0

Catalog:	BB025654
Product Name:	2,4,5-Trimethoxybenzaldehyde
CAS:	4460-86-0
Synonyms:	2,4,5-trimethoxybenzaldehyde
Application:	2,4,5-Trimethoxybenzaldehyde is used in the synthesis of stilbene and hydrostibene derivatives as potential anticancer agents, inhibiting tubulin. Also used in the synthesis of HIV-RT inhibitors.

Technical Data

IUPAC Name:	2,4,5-trimethoxybenzaldehyde
Description:	A natural COX-2 inhibitor, exhibiting 17-fold selectivity over COX-1.
Molecular Weight:	196.20
Molecular Formula:	C10H12O4
Canonical SMILES:	COC1=CC(=C(C=C1C=O)OC)OC
InChI:	InChI=1S/C10H12O4/c1-12-8-5-10(14-3)9(13-2)4-7(8)6-11/h4-6H,1-3H3
InChI Key:	IAJBQAYHSQIQRE-UHFFFAOYSA-N
Boiling Point:	140 ℃
Melting Point:	113-115 ℃
Flash Point:	149ºC
Purity:	> 98 %
Density:	1.133 g/cm³
Solubility:	DMSO 39 mg/mL (198.77 mM); Ethanol 16 mg/mL (81.54 mM)
Appearance:	White solid
Storage:	3 years -20 ℃ powder;6 months-80 ℃ in solvent
MDL:	MFCD00003312
LogP:	1.52490
Quality Standard:	In-house
Refractive Index:	1.524
Stability:	Stable under normal temperatures and pressures.
Vapor Pressure:	0.00113 [mmHg]

GHS Hazard Statement:	H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement:	P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P312, P304+P340, P305+P351+P338, P312, P321, P322, P330, P332+P313, P337+P313, P362, P363, P403+P233, P405, and P501
Signal Word:	Warning

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PMID	Publication Date	Title	Journal
24010893	20130908	Anti-Candida properties of asaronaldehyde of Acorus gramineus rhizome and three structural isomers	Chinese medicine
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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
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Complexity:	183
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:	1.3