rac-Ibuprofen Carboxymethyl Ester - CAS 1797132-75-2

Catalog:	BB063936
Product Name:	rac-Ibuprofen Carboxymethyl Ester
CAS:	1797132-75-2
Synonyms:	2-(4-Isobutylphenyl)propionic Acid Carboxymethyl Ester

Technical Data

IUPAC Name:	2-[2-[4-(2-methylpropyl)phenyl]propanoyloxy]acetic acid
Description:	rac-Ibuprofen Carboxymethyl Ester is the condensation product from rac-Ibuprofen (I140000) and Glycolic Acid (G645600) . rac-Ibuprofen (I140000) generally acts as a selective cyclooxygenase inhibitor and is classified as an NSAID.
Molecular Weight:	264.32
Molecular Formula:	C15H20O4
Canonical SMILES:	CC(C)CC1=CC=C(C=C1)C(C)C(=O)OCC(=O)O
InChI:	InChI=1S/C15H20O4/c1-10(2)8-12-4-6-13(7-5-12)11(3)15(18)19-9-14(16)17/h4-7,10-11H,8-9H2,1-3H3,(H,16,17)
InChI Key:	MHZFVXQDFWTOCN-UHFFFAOYSA-N
References:	Busson, M., et al. J. Int. Med Res., 14, 53 (1986); Meade, E.A., et al. J. Biol. Chem., 268, 6610 (1993); Davies, N.M., et al. Clin. Pharmacokinet., 34, 101 (1998).

Complexity:	303
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	264.13615911
Formal Charge:	0
Heavy Atom Count:	19
Hydrogen Bond Acceptor Count:	4
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	264.13615911
Rotatable Bond Count:	7
Topological Polar Surface Area:	63.6Å²
Undefined Atom Stereocenter Count:	1
Undefined Bond Stereocenter Count:	0
XLogP3:	3.5