cis-N-(2-Chloroethyl)-N'-(4-hydroxycyclohexyl)-urea - CAS 56239-27-1

Catalog:	BB069116
Product Name:	cis-N-(2-Chloroethyl)-N'-(4-hydroxycyclohexyl)-urea
CAS:	56239-27-1
Synonyms:	N-(2-Chloroethyl)-N'-(cis-4-hydroxycyclohexyl)urea

Technical Data

IUPAC Name:	1-(2-chloroethyl)-3-(4-hydroxycyclohexyl)urea
Description:	cis-N-(2-chloroethyl)-N'-(4-hydroxycyclohexyl)-urea is an intermediate used in the synthesis of cis-4-Hydroxy-lomustine (H942990), which is an impurity of lomustine (L469440) which is a chloroethylnitrosourea derivative with antitumor activity. Lomustine is similar to carmustine, chlorozotocin, nimustine, and ranimustine.
Molecular Weight:	220.7
Molecular Formula:	C9H17ClN2O2
Canonical SMILES:	C1CC(CCC1NC(=O)NCCCl)O
InChI:	InChI=1S/C9H17ClN2O2/c10-5-6-11-9(14)12-7-1-3-8(13)4-2-7/h7-8,13H,1-6H2,(H2,11,12,14)
InChI Key:	WSBKCXOXQMPAOC-UHFFFAOYSA-N
Solubility:	Methanol
Appearance:	White Solid
References:	Johnston, T.P., et al. J. Med. Chem., 9, 892 (1966); Oliverio, V.T., et al. Cancer Res., 30, 1330 (1970); Thompson, G.R., et al. Toxicol. Appl. Pharmacol., 21, 405 (1972); Al-Shammary, F.J., et al. Anal. Profiles Drug Subs., 19, 315 (1990).

Complexity:	182
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	220.0978555
Formal Charge:	0
Heavy Atom Count:	14
Hydrogen Bond Acceptor Count:	2
Hydrogen Bond Donor Count:	3
Isotope Atom Count:	0
Monoisotopic Mass:	220.0978555
Rotatable Bond Count:	3
Topological Polar Surface Area:	61.4Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	0.6