4,5-Imidazoledicarboxylic Acid - CAS 570-22-9

Name: 4,5-Imidazoledicarboxylic Acid
Brand: BOC Sciences
Rating: 5 (1 reviews)

Catalog:	BB029564
Product Name:	4,5-Imidazoledicarboxylic Acid
CAS:	570-22-9
Synonyms:	1H-imidazole-4,5-dicarboxylic acid; 1H-imidazole-4,5-dicarboxylic acid

Technical Data

IUPAC Name:	1H-imidazole-4,5-dicarboxylic acid
Description:	4,5-Imidazoledicarboxylic Acid (CAS# 570-22-9) is an intermediate used in the synthesis of N-substituted cyclic imides with anticancer and anti-inflammatory activities. it is also used to prepare imidazolecarboxamide derivatives with cannabinoid CB2 receptor antagonistic activities.
Molecular Weight:	156.10
Molecular Formula:	C5H4N2O4
Canonical SMILES:	C1=NC(=C(N1)C(=O)O)C(=O)O
InChI:	InChI=1S/C5H4N2O4/c8-4(9)2-3(5(10)11)7-1-6-2/h1H,(H,6,7)(H,8,9)(H,10,11)
InChI Key:	ZEVWQFWTGHFIDH-UHFFFAOYSA-N
Boiling Point:	280.29 °C (rough estimate)
Melting Point:	283 °C (dec.)
Purity:	> 98.0 % (T) (HPLC)
Density:	1.749 g/cm³
Appearance:	White to orange to green powder to crystal
MDL:	MFCD00005200
LogP:	-0.19390
Refractive Index:	1.4800 (estimate)

GHS Hazard Statement:	H315 (100%): 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
22930177	20121021	A combined experimental and DFT/TDDFT investigation of structural, electronic, and pH-induced tuning of photophysical and redox properties of osmium(II) mixed-chelates derived from imidazole-4,5-dicarboxylic acid and 2,2'-bipyridine	Dalton transactions (Cambridge, England : 2003)
22904740	20120801	Poly[diaqua-(μ(5)-1H-imidazole-4,5-di-carboxyl-ato)(μ(4)-1H-imidazole-4,5-di-carboxyl-ato)tris-ilver(I)ytterbium(III)]	Acta crystallographica. Section E, Structure reports online
22716229	20120702	Three-dimensional metal-organic framework with highly polar pore surface: H2 and CO2 storage characteristics	Inorganic chemistry
22591310	20120531	Effect of pH on the photophysical and redox properties of a ruthenium(II) mixed chelate derived from imidazole-4,5-dicarboxylic acid and 2,2'-bipyridine: an experimental and theoretical investigation	The journal of physical chemistry. A
22569415	20120508	Parallel synthesis of peptide-like macrocycles containing imidazole-4,5-dicarboxylic acid	Molecules (Basel, Switzerland)

Complexity:	193
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	156.01710661
Formal Charge:	0
Heavy Atom Count:	11
Hydrogen Bond Acceptor Count:	5
Hydrogen Bond Donor Count:	3
Isotope Atom Count:	0
Monoisotopic Mass:	156.01710661
Rotatable Bond Count:	2
Topological Polar Surface Area:	103 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	-0.2