1-Methylxanthine - CAS 6136-37-4

Catalog:	BB031071
Product Name:	1-Methylxanthine
CAS:	6136-37-4
Synonyms:	1-methyl-3,7-dihydropurine-2,6-dione

Technical Data

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Computed Properties

IUPAC Name:	1-methyl-3,7-dihydropurine-2,6-dione
Description:	A metabolite of Theophylline.
Molecular Weight:	166.14
Molecular Formula:	C6H6N4O2
Canonical SMILES:	CN1C(=O)C2=C(NC1=O)N=CN2
InChI:	InChI=1S/C6H6N4O2/c1-10-5(11)3-4(8-2-7-3)9-6(10)12/h2H,1H3,(H,7,8)(H,9,12)
InChI Key:	MVOYJPOZRLFTCP-UHFFFAOYSA-N
Melting Point:	≥300 ℃
Purity:	95 %
Density:	1.539 g/cm³
Solubility:	>24.9 [ug/mL] (The mean of the results at pH 7.4)
Appearance:	Faint yellow solid
Storage:	-20 ℃ Freezer
MDL:	MFCD00005561
LogP:	-1.05010

Publication Number	Title	Priority Date
US-11033516-B1	Combination therapies with disulfiram	20200918
CN-111999398-A	Liquid chromatography-mass spectrometry analysis method for caffeine and metabolites thereof	20200709
US-2021315435-A1	Cleaning implement with a rheological solid composition	20200410
US-2021315783-A1	Rheological Solid Composition	20200410
US-2021315784-A1	Structured Rheological Solid Compositions	20200410

PMID	Publication Date	Title	Journal
32001318	20200301	Theophylline enhances melanogenesis in B16F10 murine melanoma cells through the activation of the MEK 1/2, and Wnt/β-catenin signaling pathways	Food and chemical toxicology : an international journal published for the British Industrial Biological Research Association
26851681	20160315	Theophylline, a methylxanthine drug induces osteopenia and alters calciotropic hormones, and prophylactic vitamin D treatment protects against these changes in rats	Toxicology and applied pharmacology
23571415	20130601	Structure-based identification of OATP1B1/3 inhibitors	Molecular pharmacology
22981724	20121121	Effect of decursin on the pharmacokinetics of theophylline and its metabolites in rats	Journal of ethnopharmacology
23042276	20121008	Use of X-ray microprobe to diagnose bone tissue demineralization after caffeine administration	Folia histochemica et cytobiologica

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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:	242
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	166.04907545
Formal Charge:	0
Heavy Atom Count:	12
Hydrogen Bond Acceptor Count:	3
Hydrogen Bond Donor Count:	2
Isotope Atom Count:	0
Monoisotopic Mass:	166.04907545
Rotatable Bond Count:	0
Topological Polar Surface Area:	78.1 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	-0.3