CAS 79883-94-6 | N-(2-hydroxyethyl)-3,5-dinitro-benzamide | CAS Number 79883-94-6

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79883-94-6 | N-(2-hydroxyethyl)-3,5-dinitro-benzamide

CAS No: 79883-94-6 Catalog No: AG004ZEB MDL No:

Product Description

Catalog Number:

AG004ZEB

Chemical Name:

N-(2-hydroxyethyl)-3,5-dinitro-benzamide

CAS Number:

79883-94-6

Molecular Formula:

C9H9N3O6

Molecular Weight:

255.1843

IUPAC Name:

N-(2-hydroxyethyl)-3,5-dinitrobenzamide

InChI:

InChI=1S/C9H9N3O6/c13-2-1-10-9(14)6-3-7(11(15)16)5-8(4-6)12(17)18/h3-5,13H,1-2H2,(H,10,14)

InChI Key:

NILNWUDZHARBRR-UHFFFAOYSA-N

SMILES:

OCCNC(=O)c1cc(cc(c1)[N+](=O)[O-])[N+](=O)[O-]

NSC Number:

519083

Properties

Complexity:

314

Compound Is Canonicalized:

Yes

Covalently-Bonded Unit Count:

Defined Atom Stereocenter Count:

Defined Bond Stereocenter Count:

Exact Mass:

255.049g/mol

Formal Charge:

Heavy Atom Count:

Hydrogen Bond Acceptor Count:

Hydrogen Bond Donor Count:

Isotope Atom Count:

Molecular Weight:

255.186g/mol

Monoisotopic Mass:

255.049g/mol

Rotatable Bond Count:

Topological Polar Surface Area:

141A^2

Undefined Atom Stereocenter Count:

Undefined Bond Stereocenter Count:

XLogP3:

0.2

Literature

Title	Journal
Tyrosinase inhibitory effect of benzoic acid derivatives and their structure-activity relationships.	Journal of enzyme inhibition and medicinal chemistry 20101201
N-(2-Hydroxy-ethyl)-3,5-dinitro-benzamide.	Acta crystallographica. Section E, Structure reports online 20080801
Influence of mustard group structure on pathways of in vitro metabolism of anticancer N-(2-hydroxyethyl)-3,5-dinitrobenzamide 2-mustard prodrugs.	Drug metabolism and disposition: the biological fate of chemicals 20080201