3,4,5-Trimethoxytoluene - CAS 6443-69-2

Catalog:	BB032468
Product Name:	3,4,5-Trimethoxytoluene
CAS:	6443-69-2
Synonyms:	1,2,3-trimethoxy-5-methylbenzene

Technical Data

Patents

Literatures

Computed Properties

IUPAC Name:	1,2,3-trimethoxy-5-methylbenzene
Description:	3,4,5-Trimethoxytoluene (CAS# 6443-69-2) is a reagent for oxadiazolylindazole sodium channel modulators which are neuroprotective toward hippocampal neurons.
Molecular Weight:	182.22
Molecular Formula:	C10H14O3
Canonical SMILES:	CC1=CC(=C(C(=C1)OC)OC)OC
InChI:	InChI=1S/C10H14O3/c1-7-5-8(11-2)10(13-4)9(6-7)12-3/h5-6H,1-4H3
InChI Key:	KCIZTNZGSBSSRM-UHFFFAOYSA-N
Boiling Point:	117-118 ℃
Density:	1.08 g/cm³
Appearance:	Clear yellow liquid
MDL:	MFCD00008397
LogP:	2.02080

Publication Number	Title	Priority Date
WO-2021125800-A1	Compound for inhibiting angiogenesis factor, and use thereof	20191216
WO-2021114314-A1	Novel heterocyclic derivatives with cardiomyocyte proliferation activity for treatment of heart diseases	20191214
WO-2021115413-A1	Neuromuscular-blocking drug and preparation method therefor	20191211
WO-2021113743-A1	Small molecule rpn13 inhibitors with antitumor properties	20191206
WO-2021039929-A1	Ionic metal complex, anion detecting agent, anion detection method and aromatic compound	20190828

PMID	Publication Date	Title	Journal
22057300	20120201	Physicochemical study and characterization of the trimethoprim/2-hydroxypropyl-γ-cyclodextrin inclusion complex	Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy
22666407	20120101	Synthesis and biological evaluation of phenanthrenes as cytotoxic agents with pharmacophore modeling and ChemGPS-NP prediction as topo II inhibitors	PloS one
20104851	20100225	Structure-activity relationships studies in a series of N,N-bis(alkanol)amine aryl esters as P-glycoprotein (Pgp) dependent multidrug resistance (MDR) inhibitors	Journal of medicinal chemistry
19171973	20090201	Re-refinement from deposited X-ray data can deliver improved models for most PDB entries	Acta crystallographica. Section D, Biological crystallography
21581662	20081224	1-(4-tert-Butyl-benz-yl)-3-(3,4,5-tri-methoxy-benz-yl)benzimidazolium bromide monohydrate	Acta crystallographica. Section E, Structure reports online

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Related Functional Groups

Oxygen Compounds

[1427004-19-0]
DBCO-PEG4-NHS ester
[1006443-01-1]
1-(5-Nitropyridin-2-yl)-1H-pyrazole-3-carboxylic acid
[5333-45-9]
1,2,3,5-Tetramethoxybenzene
[1281984-38-0]
1-Cyclopentyl-3,5-dinitro-1H-pyrazole
[861434-97-1]
3-(2-Chloro-6-methylphenoxy)-5-nitroaniline
[832740-55-3]
3-[(4-Chloro-2-methylphenoxy)methyl]-4-methoxybenzaldehyde

Complexity:	135
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	182.094294304
Formal Charge:	0
Heavy Atom Count:	13
Hydrogen Bond Acceptor Count:	3
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	182.094294304
Rotatable Bond Count:	3
Topological Polar Surface Area:	27.7
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	1.8