α-Oxo-1,3-dioxolane-2-propanoic Acid Ethyl Ester - CAS 1263365-80-5

Catalog:	BB058497
Product Name:	α-Oxo-1,3-dioxolane-2-propanoic Acid Ethyl Ester
CAS:	1263365-80-5
Synonyms:	3-(1,3-Dioxolan-2-yl)-2-oxo-propionic Acid Ethyl Ester; Ethyl α-Oxo-1,3-dioxolane-2-propanoate; Ethyl 3-(1,3-Dioxolan-2-yl)-2-oxopropanoate

Technical Data

IUPAC Name:	ethyl 3-(1,3-dioxolan-2-yl)-2-oxopropanoate
Description:	α-Oxo-1,3-dioxolane-2-propanoic Acid Ethyl Ester is the derivative of 1,3-Dioxolane (CAT# D486800), which is an intermediate for the preparation of Acyclovir (CAT# A192400). Also, 1,3-Dioxolane is used in the synthesis of new Vandetanib (V097100) analogs. α-Oxo-1,3-dioxolane-2-propanoic Acid Ethyl Ester may also be useful in the preparation of furan perfume 4-(1,3-dioxolan-2-yl)-3-hydroxy-5-propylfuran-2(5H)-one with fruit fragrance for use in plastic craft.
Molecular Weight:	188.18
Molecular Formula:	C8H12O5
Canonical SMILES:	CCOC(=O)C(=O)CC1OCCO1
InChI:	InChI=1S/C8H12O5/c1-2-11-8(10)6(9)5-7-12-3-4-13-7/h7H,2-5H2,1H3
InChI Key:	DTMSDRFYNHHSQI-UHFFFAOYSA-N
References:	Dauben, Hyp J., et al. J. Am. Chem. Soc., 76, 1362 (1954); Li, J., et al. Huagong Shengchan Yu Jishu, 19, 9 (2012); Conconi, M. T., et al. Invest. New Drugs, 30, 594 (2012); Wang, T., et al. Faming Zhuanli Shenqing, 8pp. (2020).

Complexity:	195
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	188.06847348
Formal Charge:	0
Heavy Atom Count:	13
Hydrogen Bond Acceptor Count:	5
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	188.06847348
Rotatable Bond Count:	5
Topological Polar Surface Area:	61.8Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	-0.1