2,5-Dimethoxy-p-toluic Acid - CAS 32176-94-6

Catalog:	BB055847
Product Name:	2,5-Dimethoxy-p-toluic Acid
CAS:	32176-94-6
Synonyms:	2,5-Dimethoxy-4-methylbenzoic Acid;4-Methyl-2,5-dimethoxybenzoic Acid

Technical Data

IUPAC Name:	2,5-dimethoxy-4-methylbenzoic acid
Description:	2,5-Dimethoxy-p-toluic Acid is an intermediate in the synthesis of 8-Hydroxycannabinol (H877008), a metabolite of Cannabinol (C175350), a metabolite of Tetrahydrocannabinol (T293200). A psychoactive substance cannabinoid that acts as a weak agonist of the CB1 and CB2 receptors.
Molecular Weight:	196.2
Molecular Formula:	C10H12O4
Canonical SMILES:	CC1=CC(=C(C=C1OC)C(=O)O)OC
InChI:	InChI=1S/C10H12O4/c1-6-4-9(14-3)7(10(11)12)5-8(6)13-2/h4-5H,1-3H3,(H,11,12)
InChI Key:	PNZIMKOKTLDCBE-UHFFFAOYSA-N
Solubility:	Chloroform
Appearance:	Off-White Solid
References:	Yamamoto, I. et al. Chem. Pharmac. Bull., 35, 2144 (1987); Hawksworth, G. et al. Med. Use Cannabis Cannabinoid, 205 (2004); Holdcroft, A. et al. Pharmac. Sci., 3, 546 (1997).

Complexity:	204
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:	1
Isotope Atom Count:	0
Monoisotopic Mass:	196.07355886
Rotatable Bond Count:	3
Topological Polar Surface Area:	55.8Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	1.8