Methyl 2-Bromo-3,5-dimethoxy-4-methylbenzoic Acid Ester - CAS 60441-80-7

Catalog:	BB063762
Product Name:	Methyl 2-Bromo-3,5-dimethoxy-4-methylbenzoic Acid Ester
CAS:	60441-80-7
Synonyms:	2-Bromo-3,5-dimethoxy-4-methyl-benzoic acid methyl ester; methyl 2-bromo-3,5-dimethoxy-4-methylbenzoate

Technical Data

IUPAC Name:	methyl 2-bromo-3,5-dimethoxy-4-methylbenzoate
Description:	Methyl 2-Bromo-3,5-dimethoxy-4-methylbenzoic Acid Ester is an impurity in the synthesis of 8,10-Dihydroxy-cannabinol (D448803), which is a degradation compound of ∆9-Tetrahydro Cannabinol (T293200), the principal active constituent of cannabis.
Molecular Weight:	289.12
Molecular Formula:	C11H13BrO4
Canonical SMILES:	CC1=C(C=C(C(=C1OC)Br)C(=O)OC)OC
InChI:	InChI=1S/C11H13BrO4/c1-6-8(14-2)5-7(11(13)16-4)9(12)10(6)15-3/h5H,1-4H3
InChI Key:	GAPSFXXLZUKXKF-UHFFFAOYSA-N
Solubility:	Dichloromethane
Appearance:	White Solid
References:	Rosenkranz, H., et al. Toxicol., 1416, 2111 (1967), Tanda, G., et al. Eur. J. Pharmacol., 376, 23 (1999), Dewey, W.L., et al. Pharmacol. Rev., 38, 151 (1986), Grotenhermen, F., et al. Clin. Pharmacokinet., 42, 327 (2003),.

Complexity:	246
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	287.99972
Formal Charge:	0
Heavy Atom Count:	16
Hydrogen Bond Acceptor Count:	4
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	287.99972
Rotatable Bond Count:	4
Topological Polar Surface Area:	44.8Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	2.8