Methyl 5-Acetyl-2-ethoxybenzoate - CAS 76310-74-2

Catalog:	BB075826
Product Name:	Methyl 5-Acetyl-2-ethoxybenzoate
CAS:	76310-74-2
Synonyms:	5-Acetyl-2-ethoxy-benzoic Acid Methyl Ester; 5-Acetyl-2-ethoxybenzoic Acid Methyl Ester

Technical Data

IUPAC Name:	methyl 5-acetyl-2-ethoxybenzoate
Description:	Methyl 5-Acetyl-2-ethoxybenzoate is an intermediate in the synthesis of (±)-4-O-Ethyl Albuterol (E678380). (±)-4-O-Ethyl Albuterol is a metabolite of Albuterol (A514501), a β2-adrenoceptor agonist. It is also a bronchodilator and tocolytic.
Molecular Weight:	222.24
Molecular Formula:	C12H14O4
Canonical SMILES:	CCOC1=C(C=C(C=C1)C(=O)C)C(=O)OC
InChI:	InChI=1S/C12H14O4/c1-4-16-11-6-5-9(8(2)13)7-10(11)12(14)15-3/h5-7H,4H2,1-3H3
InChI Key:	LZBJJCPKZLIKDB-UHFFFAOYSA-N
Appearance:	Pale Yellow Solid
References:	Miyagawa, N., et al. Biol. Pharm. Bull., 31, 2260 (2008); Gonzalez-Munoz, C., et al. Eur. J. Pharmacol., 607, 151 (2009); Kern, C., et al. J. Med. Chem., 52, 1773 (2009).

Complexity:	262
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	222.08920892
Formal Charge:	0
Heavy Atom Count:	16
Hydrogen Bond Acceptor Count:	4
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	222.08920892
Rotatable Bond Count:	5
Topological Polar Surface Area:	52.6Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	1.8