2-(Acetoxymethyl)-4-bromobutyl Acetate - CAS 126589-82-0

Catalog:	BB075520
Product Name:	2-(Acetoxymethyl)-4-bromobutyl Acetate
CAS:	126589-82-0
Synonyms:	2-(2-Bromoethyl)-1,3-propanediol 1,3-Diacetate; 2-(2-Bromoethyl)-1,3-propanediol Diacetate

Technical Data

IUPAC Name:	[2-(acetyloxymethyl)-4-bromobutyl] acetate
Description:	2-(Acetoxymethyl)-4-bromobutyl Acetate is an intermediate in the synthesis of the antiviral drugs Penciclovir (PCV) (P221500) and Famciclovir (FCV) (F101125).
Molecular Weight:	267.12
Molecular Formula:	C9H15BrO4
Canonical SMILES:	CC(=O)OCC(CCBr)COC(=O)C
InChI:	InChI=1S/C9H15BrO4/c1-7(11)13-5-9(3-4-10)6-14-8(2)12/h9H,3-6H2,1-2H3
InChI Key:	AAVYTSAUFAJNDC-UHFFFAOYSA-N
References:	Smith, K., et al. Antimicrob. Agents Chemother., 22, 55 (1982), Kaina, B., et al. Mutat. Res., 139, 149 (1984); Kim, D., et al. J. Med. Chem., 41, 3435 (1998).

Complexity:	175
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	266.01537
Formal Charge:	0
Heavy Atom Count:	14
Hydrogen Bond Acceptor Count:	4
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	266.01537
Rotatable Bond Count:	8
Topological Polar Surface Area:	52.6Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	1.4