4,6-Dihydroxy-2-methylpyrimidine - CAS 40497-30-1

Catalog:	BB024530
Product Name:	4,6-Dihydroxy-2-methylpyrimidine
CAS:	40497-30-1
Synonyms:	4-hydroxy-2-methyl-1H-pyrimidin-6-one; 4-hydroxy-2-methyl-1H-pyrimidin-6-one

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Computed Properties

IUPAC Name:	4-hydroxy-2-methyl-1H-pyrimidin-6-one
Description:	4,6-Dihydroxy-2-methylpyrimidine (CAS# 40497-30-1) is an intermediate used in the synthesis of 1,1-diamino-2,2-dinitroethylene (FOX-7) and its salt.
Molecular Weight:	126.11
Molecular Formula:	C5H6N2O2
Canonical SMILES:	CC1=NC(=CC(=O)N1)O
InChI:	InChI=1S/C5H6N2O2/c1-3-6-4(8)2-5(9)7-3/h2H,1H3,(H2,6,7,8,9)
InChI Key:	BPSGVKFIQZZFNH-UHFFFAOYSA-N
Boiling Point:	355 °C
Density:	1.44 g/cm³
MDL:	MFCD00006104
LogP:	0.19620

Publication Number	Title	Priority Date
WO-2015090812-A1	Oxidation dye with reduced hair damage	20131219
WO-2015090882-A1	Oxidative hair coloring method with the addition of care substances	20131219
WO-2015090291-A1	Foam-stabilized hair dye	20131217
WO-2015086268-A1	Oxidative hair colouring method using care substances and minimal colour shifting	20131213
WO-2015086270-A1	Foam dying agents with improved application properties	20131211

PMID	Publication Date	Title	Journal
22152129	20111212	Synthesis and properties of acetamidinium salts	Chemistry Central journal
21189019	20110127	Identifying chelators for metalloprotein inhibitors using a fragment-based approach	Journal of medicinal chemistry
16701943	20060921	Synthesis, characterization and thermolysis of 1,1-diamino-2,2-dinitroethylene (FOX-7) and its salts	Journal of hazardous materials

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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

Complexity:	205
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	126.042927438
Formal Charge:	0
Heavy Atom Count:	9
Hydrogen Bond Acceptor Count:	3
Hydrogen Bond Donor Count:	2
Isotope Atom Count:	0
Monoisotopic Mass:	126.042927438
Rotatable Bond Count:	0
Topological Polar Surface Area:	61.7 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	-0.9