2,5-Dichloro-4-hydroxybenzaldehyde - CAS 27164-10-9

Catalog:	BB063095
Product Name:	2,5-Dichloro-4-hydroxybenzaldehyde
CAS:	27164-10-9
Synonyms:	2,5-dichloro-4-hydroxybenzaldehyde; Benzaldehyde, 2,5-dichloro-4-hydroxy

Technical Data

IUPAC Name:	2,5-dichloro-4-hydroxybenzaldehyde
Description:	2,5-Dichloro-4-hydroxybenzaldehyde can be used in the design and preparation of gut-restricted thiazolidine agonists of G protein-coupled bile acid receptor 1 (GPBAR1, TGR5). It can be useful in the synthesis of new mescaline analogs as potential psychotropic agents as well as in the discovery of novel p-arylthio cinnamides as antagonists of leukocyte function- associated antigen- 1 (LFA-1) /intercellular adhesion molecule- 1 (ICAM-1).
Molecular Weight:	191.01
Molecular Formula:	C7H4Cl2O2
Canonical SMILES:	C1=C(C(=CC(=C1Cl)O)Cl)C=O
InChI:	InChI=1S/C7H4Cl2O2/c8-5-2-7(11)6(9)1-4(5)3-10/h1-3,11H
InChI Key:	BUJHRHRKNMSZAW-UHFFFAOYSA-N
References:	Chen, T., et al. J. Med. Chem., 61, 7589 (2018); Hellot, J. P., et al. Chim. Ther., 5, 55 (1970); Winn, M., et al. J. Med. Chem., 44, 4393 (2001).

Complexity:	151
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	189.9588348
Formal Charge:	0
Heavy Atom Count:	11
Hydrogen Bond Acceptor Count:	2
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	189.9588348
Rotatable Bond Count:	1
Topological Polar Surface Area:	37.3Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	2.6