2-Bromo-4,5-dimethoxybenzoic Acid 2,3-Dimethoxyphenyl Ester - CAS 146776-38-7

Catalog:	BB071902
Product Name:	2-Bromo-4,5-dimethoxybenzoic Acid 2,3-Dimethoxyphenyl Ester
CAS:	146776-38-7
Synonyms:	2,3-Dimethoxyphenyl 2-bromo-4,5-dimethoxybenzoate

Technical Data

IUPAC Name:	(2,3-dimethoxyphenyl) 2-bromo-4,5-dimethoxybenzoate
Description:	2-Bromo-4,5-dimethoxybenzoic Acid 2,3-Dimethoxyphenyl Ester is an intermediate in the synthesis of Urolithin D (U847020) used in biological studies to evaluate DNA gyrase inhibitory activity of ellagic acid derivatives.
Molecular Weight:	397.22
Molecular Formula:	C17H17BrO6
Canonical SMILES:	COC1=C(C(=CC=C1)OC(=O)C2=CC(=C(C=C2Br)OC)OC)OC
InChI:	InChI=1S/C17H17BrO6/c1-20-12-6-5-7-13(16(12)23-4)24-17(19)10-8-14(21-2)15(22-3)9-11(10)18/h5-9H,1-4H3
InChI Key:	OXIWWXIXHXLQSJ-UHFFFAOYSA-N
Solubility:	DCM, Ethyl Acetate, Chloroform
Appearance:	White Solid
References:	Weidner-Weels, M. A., et al: Bioorg. Med. Chem. Lett., 8, 97 (1998).

Complexity:	407
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	396.02085
Formal Charge:	0
Heavy Atom Count:	24
Hydrogen Bond Acceptor Count:	6
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	396.02085
Rotatable Bond Count:	7
Topological Polar Surface Area:	63.2Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	3.9