N2- (2, 4- Dinitrophenyl) - N1, N1- diethyl-1, 2- ethanediamine - CAS 56223-91-7

Catalog:	BB066465
Product Name:	N2- (2, 4- Dinitrophenyl) - N1, N1- diethyl-1, 2- ethanediamine
CAS:	56223-91-7
Synonyms:	N2-(2,4-Dinitrophenyl)-N1,N1-diethyl-1,2-ethanediamine; NSC 85867N'-(2,4-Dinitrophenyl)-N,N-diethylethane-1,2-diamine

Technical Data

IUPAC Name:	N-(2,4-dinitrophenyl)-N',N'-diethylethane-1,2-diamine
Description:	N2- (2, 4- Dinitrophenyl) - N1, N1- diethyl-1, 2- ethanediamine is an intermediate in synthesizing Clonitazene (C587135). It is an opioid analgesic of approximately three times the potency of morphine. It is used in opioid agonist/antagonist combinations for treatment of opioid receptor mediated diseases such as depression and pain.
Molecular Weight:	282.3
Molecular Formula:	C12H18N4O4
Canonical SMILES:	CCN(CC)CCNC1=C(C=C(C=C1)[N+](=O)[O-])[N+](=O)[O-]
InChI:	InChI=1S/C12H18N4O4/c1-3-14(4-2)8-7-13-11-6-5-10(15(17)18)9-12(11)16(19)20/h5-6,9,13H,3-4,7-8H2,1-2H3
InChI Key:	HGZRREOJHASMOE-UHFFFAOYSA-N
Solubility:	Dichloromethane
Appearance:	Yellow Solid
References:	Deaver, D., et al. U.S. Pat. Appl. Publ. US 20130281388 A1 20131024. Oct 24, 2013.

Complexity:	324
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	282.13280507
Formal Charge:	0
Heavy Atom Count:	20
Hydrogen Bond Acceptor Count:	6
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	282.13280507
Rotatable Bond Count:	6
Topological Polar Surface Area:	107Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	3