Description

1,3-Dimethylbarbituric acid (CAS No. 769-42-6) is a high-purity organic compound with the molecular formula C₆H₈N₂O₃ and the IUPAC name 1,3-dimethyl-1,3-diazinane-2,4,6-trione. This white to off-white crystalline powder is a derivative of barbituric acid, featuring two methyl groups at the 1 and 3 positions of the pyrimidine ring. It is widely utilized in organic synthesis, pharmaceutical research, and as a precursor for heterocyclic compounds. With a purity of ≥98%, this product is rigorously tested via HPLC, NMR, and mass spectrometry to ensure consistency and reliability for laboratory use. Suitable for researchers in medicinal chemistry, it is packaged under inert conditions to maintain stability and shipped with detailed analytical certificates.

Properties

• CAS Number: 769-42-6
• Complexity: 214
• IUPAC Name: 1,3-dimethylhexahydropyrimidine-2,4,6-trione
• InChI: InChI=1S/C6H8N2O3/c1-7-4(9)3-5(10)8(2)6(7)11/h3H2,1-2H3
• InChI Key: VVSASNKOFCZVES-UHFFFAOYSA-N
• Exact Mass: 156.05349212
• Molecular Formula: C6H8N2O3
• Molecular Weight: 156.14
• SMILES: CN1C(=O)CC(=O)N(C1=O)C
• Topological: 57.7
• Monoisotopic Mass: 156.05349212
• Synonyms: 1,3-Dimethylbarbituric acid, 769-42-6, 2,4,6(1H,3H,5H)-Pyrimidinetrione, 1,3-dimethyl-, N,N’-Dimethylbarbituric acid, 1,3-Dimethyl-2,4,6(1H,3H,5H)-pyrimidinetrione, Barbituric acid, 1,3-dimethyl-, EINECS 212-211-7, NSC 61918, DTXSID0061115, DTXCID8047927, 212-211-7, 1,3-dimethyl-1,3-diazinane-2,4,6-trione, 1,3-dimethylpyrimidine-2,4,6(1H,3H,5H)-trione, 1,3-Dimethyl barbituric acid, MFCD00006675, NSC-61918, F0777-1614, 1,3-Dimethylbarbituricacid, 1,3-dimethyl-1,3,5-trihydropyrimidine-2,4,6-trione, 1,3-Dimethyl-2,4,6(1H,3H,5H)pyrimidinetrione, 1,3 Dimethylbarbituric acid, 1,3 dimethyl barbituric acid, 1,3-dimethyl-barbituric acid, MLS004491692, 1, 3-Dimethylbarbituric acid, SCHEMBL145601, 1, 3-dimethyl barbituric acid, VVSASNKOFCZVES-UHFFFAOYSA-, 8ZWY29H946, SMSSF-0060897, ALBB-019539, NSC61918, AC7893, BBL023648, SBB056679, STK398315, 1,3-dimethyl-2,4,6-pyrimidinetrione, AKOS000119753, CS-W018012, 1,3-dimethyl-pyrimidine-2,4,6-trione, UPCMLD0ENAT5883851:001, DS-14418, FD128015, SMR001337373, SY012975, D1618, NS00037865, ST45059066, 1,3-Dimethylbarbituric acid, >=99.0% (T), 2,6(1H,3H,5H)-Pyrimidinetrione, 1,3-dimethyl-, 1,3-Dimethyl-2,4,6(1H,3H,5H)-pyrimidinetrione #, InChI=1/C6H8N2O3/c1-7-4(9)3-5(10)8(2)6(7)11/h3H2,1-2H3

Application

1,3-Dimethylbarbituric acid serves as a versatile building block in organic synthesis, particularly in the preparation of barbiturate derivatives and heterocyclic frameworks. It is employed in pharmaceutical research for developing potential central nervous system (CNS) agents due to its structural similarity to bioactive barbiturates. Additionally, this compound finds use in coordination chemistry as a ligand for metal complexes and in materials science for designing functionalized polymers.

Safety and Hazards

GHS Hazard Statements

• H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
• H318 (100%): Causes serious eye damage [Danger Serious eye damage/eye irritation]

Precautionary Statements

• P264, P264+P265, P270, P280, P301+P317, P305+P354+P338, P317, P330, and P501

Hazard Classes and Categories

• Acute Tox. 4 (100%)
• Eye Dam. 1 (100%)

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