2-Amino-4-hydroxy-6-methylpyrimidine - CAS 3977-29-5

Catalog:	BB024128
Product Name:	2-Amino-4-hydroxy-6-methylpyrimidine
CAS:	3977-29-5
Synonyms:	2-amino-4-methyl-1H-pyrimidin-6-one

Technical Data

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Computed Properties

IUPAC Name:	2-amino-4-methyl-1H-pyrimidin-6-one
Description:	2-Amino-4-hydroxy-6-methylpyrimidine (CAS# 3977-29-5) is a useful research chemical.
Molecular Weight:	125.13
Molecular Formula:	C5H7N3O
Canonical SMILES:	CC1=CC(=O)NC(=N1)N
InChI:	InChI=1S/C5H7N3O/c1-3-2-4(9)8-5(6)7-3/h2H,1H3,(H3,6,7,8,9)
InChI Key:	KWXIPEYKZKIAKR-UHFFFAOYSA-N
Boiling Point:	253.4 °C at 760 mmHg
Purity:	98 %
Density:	1.44 g/cm³
Appearance:	White powder
MDL:	MFCD00006095
LogP:	0.65400

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PMID	Publication Date	Title	Journal
22810914	20120801	Cocrystals of 5-fluorocytosine. II. Coformers with variable hydrogen-bonding sites	Acta crystallographica. Section B, Structural science
21888640	20110902	Solid-phase molecular recognition of cytosine based on proton-transfer reaction. Part II. supramolecular architecture in the cocrystals of cytosine and its 5-Fluoroderivative with 5-Nitrouracil	Chemistry Central journal
22065517	20110901	2-Amino-4-methyl-6-oxo-3,6-dihydro-pyrimidin-1-ium perchlorate-2-amino-6-methyl-pyrimidin-4(1H)-one-water (1/1/1)	Acta crystallographica. Section E, Structure reports online
21540545	20110501	Pseudopolymorphs of 2,6-diaminopyrimidin-4-one and 2-amino-6-methylpyrimidin-4-one: one or two tautomers present in the same crystal	Acta crystallographica. Section C, Crystal structure communications
21587381	20100908	Bis[2-amino-6-methyl-pyrimidin-4(1H)-one-κN,O]dichloridocadmium(II)	Acta crystallographica. Section E, Structure reports online

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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:	204
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	125.058911855
Formal Charge:	0
Heavy Atom Count:	9
Hydrogen Bond Acceptor Count:	2
Hydrogen Bond Donor Count:	2
Isotope Atom Count:	0
Monoisotopic Mass:	125.058911855
Rotatable Bond Count:	0
Topological Polar Surface Area:	67.5 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	-0.9