Glycopyrronium Bromide EP Impurity O - CAS 618-88-2

Name: Glycopyrronium Bromide EP Impurity O
Brand: BOC Sciences
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Catalog:	BB031310
Product Name:	Glycopyrronium Bromide EP Impurity O
CAS:	618-88-2
Synonyms:	5-Nitroisophthalic Acid; 1-Nitrobenzene-3,5-dicarboxylic Acid; 5-Nitro-1,3-benzenedicarboxylic Acid; 5-Nitro-m-phthalic Acid; USP Glycopyrrolate Related Compound A; Glycopyrrolate Related Compound A

Technical Data

IUPAC Name:	5-nitrobenzene-1,3-dicarboxylic acid
Description:	An impurity of Glycopyrrolate, which is an anticholinergic agent with antispasmodic activity used to treat gastrointestinal conditions associated.
Molecular Weight:	211.13
Molecular Formula:	C8H5NO6
Canonical SMILES:	C1=C(C=C(C=C1C(=O)O)[N+](=O)[O-])C(=O)O
InChI:	InChI=1S/C8H5NO6/c10-7(11)4-1-5(8(12)13)3-6(2-4)9(14)15/h1-3H,(H,10,11)(H,12,13)
InChI Key:	NBDAHKQJXVLAID-UHFFFAOYSA-N
Boiling Point:	473.7±40.0°C at 760 mmHg
Melting Point:	261-263 °C
Purity:	≥95%
Density:	1.634 g/cm³ (Predicted)
Solubility:	Soluble in Acetonitrile (Slightly, Heated), DMSO (Slightly), Methanol (Slightly)
Appearance:	White to Off-white Solid
Storage:	Store at RT
MDL:	MFCD00007254
LogP:	1.51440

GHS Hazard Statement:	H315 (89.29%): Causes skin irritation [Warning Skin corrosion/irritation]
Precautionary Statement:	P261, P264, P271, P280, P302+P352, P304+P340, P305+P351+P338, P312, P321, P332+P313, P337+P313, P362, P403+P233, P405, and P501
Signal Word:	Warning

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PMID	Publication Date	Title	Journal
22992797	20121001	Topological studies of three related metal-organic frameworks of GdIII and 5-nitroisophthalate	Acta crystallographica. Section B, Structural science
22564113	20120521	Low-dimensional porous coordination polymers based on 1,2-bis(4-pyridyl)hydrazine: from structure diversity to ultrahigh CO2/CH4 selectivity	Inorganic chemistry
22437489	20120514	2D coordination polymers of macrocyclic oxamide with polycarboxylates: syntheses, crystal structures and magnetic properties	Dalton transactions (Cambridge, England : 2003)
22281658	20120414	Aza-heterocyclic ligand assisted assembly of new cobalt MOFs with pcu and graphite related structures	Dalton transactions (Cambridge, England : 2003)
22589823	20120401	Poly[[diaqua-bis-[μ(4)-5-nitro-isophthalato-κ(4)O(1):O(1):O(3):O(3')]bis-[μ(3)-pyridine-4-carboxyl-ato-κ(3)O:O':N]tricobalt(II)] tetra-hydrate]	Acta crystallographica. Section E, Structure reports online

Complexity:	274
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	211.01168688
Formal Charge:	0
Heavy Atom Count:	15
Hydrogen Bond Acceptor Count:	6
Hydrogen Bond Donor Count:	2
Isotope Atom Count:	0
Monoisotopic Mass:	211.01168688
Rotatable Bond Count:	2
Topological Polar Surface Area:	120 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	0.8