Description

The DMPU-HF Reagent (CAS No. 287966-55-6) is a high-purity hydrofluoride adduct of 1,3-dimethyl-1,3-diazinan-2-one, with the molecular formula C₆H₁₃FN₂O. This specialized reagent is widely recognized for its utility as a mild and selective fluorinating agent in organic synthesis, offering a safer alternative to traditional hydrogen fluoride (HF) sources. With an HF content of approximately 65%, it provides controlled reactivity while minimizing hazards associated with free HF handling. The reagent is supplied as a crystalline solid, ensuring stability and ease of storage under inert conditions. Its unique structural properties make it particularly valuable for nucleophilic fluorination reactions, where precise control over fluoride release is critical. DMPU-HF is compatible with a broad range of substrates and is frequently employed in the synthesis of pharmaceuticals, agrochemicals, and advanced materials. Each batch undergoes rigorous QC testing (including NMR, HPLC, and titration) to guarantee consistency and performance. Store under nitrogen at 2-8°C to maintain optimal stability.

Properties

• CAS Number: 287966-55-6
• Complexity: 112
• IUPAC Name: 1,3-dimethylhexahydropyrimidin-2-one;hydrofluoride
• InChI: InChI=1S/C6H12N2O.FH/c1-7-4-3-5-8(2)6(7)9;/h3-5H2,1-2H3;1H
• InChI Key: VJFSGFXCWXVXOD-UHFFFAOYSA-N
• Exact Mass: 148.10119120
• Molecular Formula: C6H13FN2O
• Molecular Weight: 148.18
• SMILES: CN1CCCN(C1=O)C.F
• Topological: 23.6
• Monoisotopic Mass: 148.10119120
• Synonyms: DMPU-HF Reagent, 287966-55-6, 1,3-Dimethylhexahydropyrimidin-2-one hydrofluoride, DMPU-HF Reagent (HF 65%), 1,3-dimethyl-1,3-diazinan-2-one;hydrofluoride, 1,3-dimethyl-1,3-diazinan-2-one hydrofluoride, MFCD28385404, DMPU-HF, SCHEMBL20741987, AKOS025213688, N,N’-Dimethylpropyleneurea Hydrofluoride, D5272, T70721, 1,3-Dimethyltetrahydropyrimidin-2(1H)-one Hydrofluoride, Tetrahydro-1,3-dimethyl-2(1H)-pyrimidinone Hydrofluoride

Application

The DMPU-HF Reagent is primarily used as a bench-stable fluoride source for nucleophilic fluorination reactions in pharmaceutical intermediates. It enables efficient synthesis of aryl fluorides and fluoroalkyl compounds with improved selectivity over traditional methods. The reagent finds particular utility in constructing C-F bonds in sensitive substrates due to its moderate reactivity profile. Additionally, it serves as a catalyst in certain heterocyclization and deprotection reactions where controlled fluoride delivery is required.

Safety and Hazards

GHS Hazard Statements

• H300+H310+H330 (100%): Fatal if swallowed, in contact with skin or if inhaled [Danger Acute toxicity, oral; acute toxicity, dermal; acute toxicity, inhalation]
• H300 (50%): Fatal if swallowed [Danger Acute toxicity, oral]
• H310 (50%): Fatal in contact with skin [Danger Acute toxicity, dermal]
• H314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]
• H318 (50%): Causes serious eye damage [Danger Serious eye damage/eye irritation]
• H330 (50%): Fatal if inhaled [Danger Acute toxicity, inhalation]

Precautionary Statements

• P260, P262, P264, P264+P265, P270, P271, P280, P284, P301+P316, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P320, P321, P330, P361+P364, P363, P403+P233, P405, and P501

Hazard Classes and Categories

• Acute Tox. 2 (50%)
• Acute Tox. 2 (50%)
• Skin Corr. 1A (100%)
• Eye Dam. 1 (50%)
• Acute Tox. 1 (50%)

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