3,5-Dinitro-o-phenylenediamine - CAS 3694-51-7

Catalog:	BB066357
Product Name:	3,5-Dinitro-o-phenylenediamine
CAS:	3694-51-7
Synonyms:	3,5-Dinitro-1,2-benzenediamine;2-Amino-3,5-dinitrophenylamine;3,5-Dinitrobenzene-1,2-diamine

Technical Data

IUPAC Name:	3,5-dinitrobenzene-1,2-diamine
Description:	3,5-Dinitro-o-phenylenediamine is used as a reactant in the synthetic preparation of arylaminoquinoxalines and determines their activities as anticancer agents in human cancer cell lines, and their inhibition of human and bacterial dihydrofolate reductases and thymidylate synthases.
Molecular Weight:	198.14
Molecular Formula:	C6H6N4O4
Canonical SMILES:	C1=C(C=C(C(=C1N)N)[N+](=O)[O-])[N+](=O)[O-]
InChI:	InChI=1S/C6H6N4O4/c7-4-1-3(9(11)12)2-5(6(4)8)10(13)14/h1-2H,7-8H2
InChI Key:	JMGGTZMFWKWZSJ-UHFFFAOYSA-N
References:	Corona, P., et al. Eur. J. Med. Chem. 43, 189 (2008).

Complexity:	247
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	198.03890469
Formal Charge:	0
Heavy Atom Count:	14
Hydrogen Bond Acceptor Count:	6
Hydrogen Bond Donor Count:	2
Isotope Atom Count:	0
Monoisotopic Mass:	198.03890469
Rotatable Bond Count:	0
Topological Polar Surface Area:	144Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	0.6