1-Nitroso-1-(2-Hydroxyethyl)-3-(2-chloroethyl)urea - CAS 96806-34-7

Catalog:	BB058720
Product Name:	1-Nitroso-1-(2-Hydroxyethyl)-3-(2-chloroethyl)urea
CAS:	96806-34-7
Synonyms:	N'-(2-Chloroethyl)-N-(2-hydroxyethyl)-N-nitrosourea

Technical Data

IUPAC Name:	3-(2-chloroethyl)-1-(2-hydroxyethyl)-1-nitrosourea
Description:	1-Nitroso-1-(2-Hydroxyethyl)-3-(2-chloroethyl)urea has been used in the quantitative structure-activity relationship modeling of carcinogenicity of nitroso compounds.
Molecular Weight:	195.6
Molecular Formula:	C5H10ClN3O3
Canonical SMILES:	C(CCl)NC(=O)N(CCO)N=O
InChI:	InChI=1S/C5H10ClN3O3/c6-1-2-7-5(11)9(8-12)3-4-10/h10H,1-4H2,(H,7,11)
InChI Key:	ZUXJWNFAYDAZJB-UHFFFAOYSA-N
Melting Point:	65-67°C
Solubility:	Chloroform (Slightly), Methanol (Slightly)
Appearance:	Off-White Solid
Storage:	-20°C, Hygroscopic
References:	Morales Helguera, A.; et al. Chem. Res. Toxicol., 21, 633 (2008).

Complexity:	155
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	195.0410689
Formal Charge:	0
Heavy Atom Count:	12
Hydrogen Bond Acceptor Count:	4
Hydrogen Bond Donor Count:	2
Isotope Atom Count:	0
Monoisotopic Mass:	195.0410689
Rotatable Bond Count:	4
Topological Polar Surface Area:	82Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	-0.1