4,6-Pyrimidinedicarboxylic Acid - CAS 16490-02-1

Catalog:	BB012146
Product Name:	4,6-Pyrimidinedicarboxylic Acid
CAS:	16490-02-1
Synonyms:	pyrimidine-4,6-dicarboxylic acid; pyrimidine-4,6-dicarboxylic acid

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Computed Properties

IUPAC Name:	pyrimidine-4,6-dicarboxylic acid
Description:	4,6-Pyrimidinedicarboxylic Acid (CAS# 16490-02-1) is used in the preparation of inhibitor scaffolds that inhibit the human 2-oxoglutarate-dependent JMJD2 subfamily of histone demethylases.
Molecular Weight:	168.11
Molecular Formula:	C6H4N2O4
Canonical SMILES:	C1=C(N=CN=C1C(=O)O)C(=O)O
InChI:	InChI=1S/C6H4N2O4/c9-5(10)3-1-4(6(11)12)8-2-7-3/h1-2H,(H,9,10)(H,11,12)
InChI Key:	XIEOKRXVAACBHI-UHFFFAOYSA-N
Boiling Point:	497.4 ℃ at 760 mmHg
Density:	1.665 g/cm³
MDL:	MFCD00094473
LogP:	-0.12700

Publication Number	Title	Priority Date
CN-113332958-A	Forming method of nitrogen-containing aluminum-based metal-organic framework material and air water absorption application thereof	20210701
CN-112827470-A	Selective air water-absorbing MOFs material with high stability and preparation method thereof	20201222
KR-20210035623-A	Composition for cleaning of semiconductor substrate	20190924
KR-102041850-B1	Gold-strike plating method corresponding to pretreatment process for electroless palladium plating on copper surface of printed circuit board, composition of gold-strike plating solution and electroless plating method of palladium and gold	20190408
WO-2020106695-A1	Methods of treating cancer	20181119

PMID	Publication Date	Title	Journal
21800833	20110905	Lanthanide(III)/pyrimidine-4,6-dicarboxylate/oxalate extended frameworks: a detailed study based on the lanthanide contraction and temperature effects	Inorganic chemistry
21579978	20091219	catena-Poly[[[triaqua-manganese(II)]-μ-4,4'-bipyridine-κN:N'-[triaqua-manganese(II)]-μ-pyrimidine-4,6-dicarboxyl-ato-κN,O:N,O] sulfate trihydrate]	Acta crystallographica. Section E, Structure reports online
19281181	20090406	Thermally induced interconversions of metal-pyrimidine-4,6-dicarboxylate polymers: a structural, spectroscopic, and magnetic study	Inorganic chemistry
18942826	20081127	Inhibitor scaffolds for 2-oxoglutarate-dependent histone lysine demethylases	Journal of medicinal chemistry
18491891	20080616	Manganese(II) pyrimidine-4,6-dicarboxylates: synthetic, structural, magnetic, and adsorption insights	Inorganic chemistry

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GHS Hazard Statement:	H302 (50%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement:	P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P340, P305+P351+P338, P312, P321, P330, P332+P313, P337+P313, P362, P403+P233, P405, and P501
Signal Word:	Warning

Complexity:	186
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	168.01710661
Formal Charge:	0
Heavy Atom Count:	12
Hydrogen Bond Acceptor Count:	6
Hydrogen Bond Donor Count:	2
Isotope Atom Count:	0
Monoisotopic Mass:	168.01710661
Rotatable Bond Count:	2
Topological Polar Surface Area:	100 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	-0.1