Methyl 8-chloro-8-oxooctanoate - CAS 41624-92-4

Name: Methyl 8-chloro-8-oxooctanoate
Brand: BOC Sciences
Rating: 5 (1 reviews)

Technical Data

IUPAC Name:	methyl 8-chloro-8-oxooctanoate
Description:	Methyl 8-chloro-8-oxooctanoate (CAS# 41624-92-4) is used as a reagent in the synthesis of β-cyclodextrin-6-deoxy-6-NHC(O)(CH2)6C(O)NHOH which is a β-cyclodextrin-capped histone deacetylase inhibitor that may have potential for use in treatment of cancers and inflammatory diseases. It is also used in one synthetic route for tubacin which is a known anticancer agent.
Molecular Weight:	206.67
Molecular Formula:	C9H15ClO3
Canonical SMILES:	COC(=O)CCCCCCC(=O)Cl
InChI:	InChI=1S/C9H15ClO3/c1-13-9(12)7-5-3-2-4-6-8(10)11/h2-7H2,1H3
InChI Key:	RKUPOLBFJIEWBZ-UHFFFAOYSA-N
Density:	1.456 g/cm³
Appearance:	Colorless liquid
MDL:	MFCD00134649
LogP:	2.26540

GHS Hazard Statement:	H314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]
Precautionary Statement:	P260, P264, P280, P301+P330+P331, P303+P361+P353, P304+P340, P305+P351+P338, P310, P321, P363, P405, and P501
Signal Word:	Danger

Publication Number	Title	Priority Date
US-2021261523-A1	Selective histone deacetylase inhibitors for the treatment of human disease	20190703
JP-2018191617-A	Screening method of endogenous regulator using pyrrole-imidazole polyamide compound group	20170522
CA-3049435-A1	Selective histone deacetylase inhibitors for the treatment of human disease	20170109
EP-3565549-A1	Selective histone deacetylase inhibitors for the treatment of human disease	20170109
US-2020071288-A1	Selective histone deacetylase inhibitors for the treatment of human disease	20170109

Complexity:	168
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	206.0709720
Formal Charge:	0
Heavy Atom Count:	13
Hydrogen Bond Acceptor Count:	3
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	206.0709720
Rotatable Bond Count:	8
Topological Polar Surface Area:	43.4 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	2.8