2-Bromo-5-methoxy-4-(phenylmethoxy)benzoic Acid - CAS 214848-02-9

Catalog:	BB072602
Product Name:	2-Bromo-5-methoxy-4-(phenylmethoxy)benzoic Acid
CAS:	214848-02-9
Synonyms:	4-(Benzyloxy)-2-bromo-5-methoxybenzoic Acid

Technical Data

IUPAC Name:	2-bromo-5-methoxy-4-phenylmethoxybenzoic acid
Description:	2-Bromo-5-methoxy-4-(phenylmethoxy)benzoic Acid is an intermediate for the synthesis of 8-O-Methyl-urolithin C (M338210), which is a derivative of Urolithin C and is an intestinal microbial metabolite of ellagitannins.
Molecular Weight:	337.17
Molecular Formula:	C15H13BrO4
Canonical SMILES:	COC1=C(C=C(C(=C1)C(=O)O)Br)OCC2=CC=CC=C2
InChI:	InChI=1S/C15H13BrO4/c1-19-13-7-11(15(17)18)12(16)8-14(13)20-9-10-5-3-2-4-6-10/h2-8H,9H2,1H3,(H,17,18)
InChI Key:	VWPRCDKRKCGEAK-UHFFFAOYSA-N
Solubility:	Ethyl Acetate
Storage:	20°C
References:	Ito, H., et al. J. Agr. Food Chem., 56, 393 (2008).

Complexity:	317
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	335.99972
Formal Charge:	0
Heavy Atom Count:	20
Hydrogen Bond Acceptor Count:	4
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	335.99972
Rotatable Bond Count:	5
Topological Polar Surface Area:	55.8Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	3.6