4-[4-(2-Propyn-1-yloxy)benzoyl]benzoic Acid Methyl Ester - CAS 1277177-84-0

Catalog:	BB076602
Product Name:	4-[4-(2-Propyn-1-yloxy)benzoyl]benzoic Acid Methyl Ester
CAS:	1277177-84-0
Synonyms:	Methyl 4-(4-(prop-2-yn-1-yloxy)benzoyl)benzoate

Technical Data

IUPAC Name:	methyl 4-(4-prop-2-ynoxybenzoyl)benzoate
Description:	4-[4-(2-Propyn-1-yloxy)benzoyl]benzoic Acid Methyl Ester is an intermediate in the synthesis of 4-[4-(2-Propyn-1-yloxy)benzoyl]benzoic Acid (P838505), which is a benzophenone residue used for Protein Photolabeling. 4-[4-(2-Propyn-1-yloxy)benzoyl]benzoic Acid can also be used for the synthesis of new Thiodigalactoside-Based chemical probes to label galectin-3.
Molecular Weight:	294.3
Molecular Formula:	C18H14O4
Canonical SMILES:	COC(=O)C1=CC=C(C=C1)C(=O)C2=CC=C(C=C2)OCC#C
InChI:	InChI=1S/C18H14O4/c1-3-12-22-16-10-8-14(9-11-16)17(19)13-4-6-15(7-5-13)18(20)21-2/h1,4-11H,12H2,2H3
InChI Key:	LBPJCTFHADPZDC-UHFFFAOYSA-N
Solubility:	DCM, Methanol
Appearance:	Light Brown Solid
References:	van Scherpenzeel, M., et al. ChemBioChem, 10 (10), 1724 (2009); Bandyopadhyay, S., et al. Euro. J. Org. Chem., 4, 751 (2011).

Complexity:	431
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	294.08920892
Formal Charge:	0
Heavy Atom Count:	22
Hydrogen Bond Acceptor Count:	4
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	294.08920892
Rotatable Bond Count:	6
Topological Polar Surface Area:	52.6Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	3.2