6-Chloro-1,3-dimethyluracil - CAS 6972-27-6

Catalog:	BB033942
Product Name:	6-Chloro-1,3-dimethyluracil
CAS:	6972-27-6
Synonyms:	6-chloro-1,3-dimethylpyrimidine-2,4-dione; 6-chloro-1,3-dimethylpyrimidine-2,4-dione

Technical Data

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Computed Properties

IUPAC Name:	6-chloro-1,3-dimethylpyrimidine-2,4-dione
Description:	6-Chloro-1,3-dimethyluracil (CAS# 6972-27-6) is a nucleobase constitute of nucleic acid. An intermediate for the synthesis of substituted uracils and derivatives.
Molecular Weight:	174.58
Molecular Formula:	C6H7ClN2O2
Canonical SMILES:	CN1C(=CC(=O)N(C1=O)C)Cl
InChI:	InChI=1S/C6H7ClN2O2/c1-8-4(7)3-5(10)9(2)6(8)11/h3H,1-2H3
InChI Key:	VATQPUHLFQHDBD-UHFFFAOYSA-N
Boiling Point:	224.6 °C at 760 mmHg
Density:	1.43 g/cm³
MDL:	MFCD00038066
LogP:	-0.26260

Publication Number	Title	Priority Date
CN-111646941-A	Sulfonamide derivative and preparation method and application thereof	20200717
CN-113045572-A	Preparation method of doxofylline impurity A	20191227
CN-109516960-A	A method of new prepares Urapidil	20181226
CN-109516960-B	Preparation method of urapidil hydrochloride	20181226
CN-110573509-A	MLKL inhibitors	20170228

PMID	Publication Date	Title	Journal
16043077	20050901	Electronic structure and biological activity of nucleobases	Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy
11594050	20010901	Electrocyclic rearrangement of pentamethylcyclooctapyrimidine-2,4-diones: reaction pathway into a 9,11-diazapentacyclo-[6.4.0.0(1,3).0(2,5).0(4,8)]dodecane system and a 9,11-diazapentacyclo [6.4.0.0(1,3).0(2,6).0(4,8)]dodecane system	Photochemistry and photobiology
11310662	20010401	Acid-catalyzed photoreaction of 6-chloro-1,3-dimethyluracil and mesitylene: formation of photocycloadducts and their characterization	Chemical & pharmaceutical bulletin

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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, P310, P312, P321, P332+P313, P337+P313, P362, P403+P233, P405, and P501
Signal Word:	Danger

Complexity:	249
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	174.0196052
Formal Charge:	0
Heavy Atom Count:	11
Hydrogen Bond Acceptor Count:	2
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	174.0196052
Rotatable Bond Count:	0
Topological Polar Surface Area:	40.6 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	0.2