Methyl (3-Oxobut-1-en-2-yl) Carbonate - CAS 146897-17-8

Catalog:	BB076353
Product Name:	Methyl (3-Oxobut-1-en-2-yl) Carbonate
CAS:	146897-17-8
Synonyms:	Methyl 1-Methylene-2-oxopropyl Ester Carbonic Acid, Azilsartan Impurity 12

Technical Data

IUPAC Name:	methyl 3-oxobut-1-en-2-yl carbonate
Description:	Methyl (3-Oxobut-1-en-2-yl) Carbonate is an impurity of Azilsartan(A926900). Azilsartan is an analgesic and antiinflammatory drugs containing angiotensin II antagonists.
Molecular Weight:	144.13
Molecular Formula:	C6H8O4
Canonical SMILES:	CC(=O)C(=C)OC(=O)OC
InChI:	InChI=1S/C6H8O4/c1-4(7)5(2)10-6(8)9-3/h2H2,1,3H3
InChI Key:	XCORTAWLWXTRTG-UHFFFAOYSA-N
References:	Kohara, Y., et al. J. Med. Chem., 39, 5228 (1996), Plomgaard, P., et al. Diabetes, 54, 2939 (2005), Fenton, C., et al. Drugs, 2005, 65, 537.

Complexity:	171
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	144.04225873
Formal Charge:	0
Heavy Atom Count:	10
Hydrogen Bond Acceptor Count:	4
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	144.04225873
Rotatable Bond Count:	4
Topological Polar Surface Area:	52.6Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	0.9