Methyl 4,6-Dimethoxysalicylate - CAS 51116-92-8

Name: Methyl 4,6-Dimethoxysalicylate
Brand: BOC Sciences
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Catalog:	BB059120
Product Name:	Methyl 4,6-Dimethoxysalicylate
CAS:	51116-92-8
Synonyms:	Methyl 2-Hydroxy-4,6-dimethoxybenzoate; NSC 151976

Technical Data

IUPAC Name:	methyl 2-hydroxy-4,6-dimethoxybenzoate
Description:	Methyl 4,6-Dimethoxysalicylate is an intermediate in the synthesis of 2-Hydroxy-4,6-dimethoxybenzoic Acid (H825565). 2-Hydroxy-4,6-dimethoxybenzoic acid is a reagent used in the synthesis of rac Zearalenone-d6 (Z270502). rac Zearalenone-d6 s an estrogenic mycotoxin produced by Fusarium fungi commonly found in grains. One of a group of compounds known as resorcylic acid lactones.
Molecular Weight:	212.2
Molecular Formula:	C10H12O5
Canonical SMILES:	COC1=CC(=C(C(=C1)OC)C(=O)OC)O
InChI:	InChI=1S/C10H12O5/c1-13-6-4-7(11)9(10(12)15-3)8(5-6)14-2/h4-5,11H,1-3H3
InChI Key:	FLOLRRPLSHXXMQ-UHFFFAOYSA-N
References:	Tanaka, T., et al. J. Agric. Food Chem., 36, 979 (1988), Hamilton, S., et al. Anticancer Res., 16, 3597 (1996), Hecht, S., et al. Cancer Lett., 150, 49 (2000), Hussein, H., et al. Toxicology, 167, 101 (2001), Lim, H., et al. J. Immunol., 175, 4180 (2005),.

Complexity:	218
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	212.06847348
Formal Charge:	0
Heavy Atom Count:	15
Hydrogen Bond Acceptor Count:	5
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	212.06847348
Rotatable Bond Count:	4
Topological Polar Surface Area:	65Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	1.9