4-Methylpyrogallol - CAS 3955-29-1

Name: 4-Methylpyrogallol
Brand: BOC Sciences
Rating: 5 (1 reviews)

Technical Data

IUPAC Name:	4-methylbenzene-1,2,3-triol
Description:	4-Methylpyrogallol can be used to develop┬аlignophenol derivatives as enzyme inhibitors and novel compounds that targets the GPR35-hERG signalling complex for┬аtreating┬аinflammation, metabolic disorder, inflammatory bowel disorder, congestive heart failure, or cancer.
Molecular Weight:	140.14
Molecular Formula:	C7H8O3
Canonical SMILES:	CC1=C(C(=C(C=C1)O)O)O
InChI:	InChI=1S/C7H8O3/c1-4-2-3-5(8)7(10)6(4)9/h2-3,8-10H,1H3
InChI Key:	PHZREHARUPHHCU-UHFFFAOYSA-N
Melting Point:	145-148°C
Solubility:	Acetone (Slightly), Methanol (Slightly), Water (Slightly, Sonicated))
Appearance:	Off-White to Pale Beige Solid
Storage:	4°C, Hygroscopic
References:	Deng, H., et al. :В U.S. Pat. Appl. Publ. USВ 20130316985В A1В 20131128 (2013); Uyama, H., et al. Jpn. Kokai Tokkyo Koho JPВ 2007291034В AВ 20071108 (2007).

Complexity:	115
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	140.047344113
Formal Charge:	0
Heavy Atom Count:	10
Hydrogen Bond Acceptor Count:	3
Hydrogen Bond Donor Count:	3
Isotope Atom Count:	0
Monoisotopic Mass:	140.047344113
Rotatable Bond Count:	0
Topological Polar Surface Area:	60.7Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	1.2