Cyclopropanecarboxylic Acid Hexyl Ester - CAS 60128-03-2

Catalog:	BB062629
Product Name:	Cyclopropanecarboxylic Acid Hexyl Ester
CAS:	60128-03-2
Synonyms:	Hexyl Cyclopropanecarboxylate

Technical Data

IUPAC Name:	hexyl cyclopropanecarboxylate
Description:	Cyclopropanecarboxylic Acid Hexyl Ester is the hexyl ester derivative of Cyclopropanecarboxylic Acid (C989655); a reagent used in the synthesis of substituted 4-(thiophen-2-ylmethyl)-2H-phthalazin-1-ones as potent PARP-1 inhibitors. Also used as a reagent in the synthesis of 2-alkyloxazoles as potent and selective PI4KIIIβ inhibitors demonstrating inhibition of HCV replication.
Molecular Weight:	170.25
Molecular Formula:	C10H18O2
Canonical SMILES:	CCCCCCOC(=O)C1CC1
InChI:	InChI=1S/C10H18O2/c1-2-3-4-5-8-12-10(11)9-6-7-9/h9H,2-8H2,1H3
InChI Key:	CHYCGNMYMRDZJE-UHFFFAOYSA-N
References:	Wang, L., et al. Bioorg. Med. Chem. Lett., 24, 3739 (2014); Keaney, E.P., et al. Bioorg. Med. Chem. Lett., 24, 3714 (2014).

Complexity:	139
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	170.130679813
Formal Charge:	0
Heavy Atom Count:	12
Hydrogen Bond Acceptor Count:	2
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	170.130679813
Rotatable Bond Count:	7
Topological Polar Surface Area:	26.3Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	2.9