(p-sec-Butylphenyl)acetic Acid - CAS 1977-39-5

Catalog:	BB071691
Product Name:	(p-sec-Butylphenyl)acetic Acid
CAS:	1977-39-5
Synonyms:	2-(4-butan-2-ylphenyl)acetic Acid; (p-sec-Butylphenyl)acetic Acid; 4-(1-Methylpropyl)benzeneacetic acid

Technical Data

IUPAC Name:	2-(4-butan-2-ylphenyl)acetic acid
Description:	(p-sec-Butylphenyl)acetic Acid is a useful synthetic intermediate in the synthesis of 2-(p-sec-Butylphenyl)propionic Acid (B692720); an impurity of Ibuprofen (I140000) which is a selective cyclooxygenase inhibitor (IC50=14.9uM) that inhibits PGH synthase-1 and PGH synthase-2 with comparable potency.
Molecular Weight:	192.25
Molecular Formula:	C12H16O2
Canonical SMILES:	CCC(C)C1=CC=C(C=C1)CC(=O)O
InChI:	InChI=1S/C12H16O2/c1-3-9(2)11-6-4-10(5-7-11)8-12(13)14/h4-7,9H,3,8H2,1-2H3,(H,13,14)
InChI Key:	GGIRQPMCEAWMBX-UHFFFAOYSA-N
Solubility:	Dichloromethane; THF
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:	181
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	192.115029749
Formal Charge:	0
Heavy Atom Count:	14
Hydrogen Bond Acceptor Count:	2
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	192.115029749
Rotatable Bond Count:	4
Topological Polar Surface Area:	37.3Å²
Undefined Atom Stereocenter Count:	1
Undefined Bond Stereocenter Count:	0
XLogP3:	3.2