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CAS No.: | 616-03-5 |
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Name: | 5-Methylhydantoin |
Molecular Structure: | |
Formula: | C4H6N2O2 |
Molecular Weight: | 114.104 |
Synonyms: | Hydantoin,5-methyl- (6CI,7CI,8CI);(?à)-5-Methylhydantoin;5-Methyl-2,4-imidazolidinedione;5-Methylhydantoin;5-Methylimidazoline-2,4-dione;DL-5-Methylhydantoin;NSC 75829; |
Density: | 1.216 g/cm3 |
Melting Point: | 148-152 °C(lit.) |
Boiling Point: | 213.59°C (rough estimate) |
Solubility: | Insoluble in water. |
Appearance: | white to off-white crystalline powder |
Hazard Symbols: | Xi |
Risk Codes: | 36/37/38 |
Safety: | 26-36 |
PSA: | 58.20000 |
LogP: | -0.12810 |
The 5-Methylhydantoin, with cas registry number 616-03-5, belongs to the following product categories: (1)Hydantoins and Derivatives; (2)Hydantoins & Derivatives; (3)Building Blocks; (4)Heterocyclic Building Blocks; (5)Imidazolines/Imidazolidines. Its systematic name and its IUPAC name are the same one, which is 5-methylimidazolidine-2,4-dione.
Physical properties about this chemical are: (1)ACD/LogP: -1.20; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -1.2; (4)ACD/LogD (pH 7.4): -1.2; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 5.31; (8)ACD/KOC (pH 7.4): 5.27; (9)#H bond acceptors: 4; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 0; (12)Polar Surface Area: 40.62 Å2; (13)Index of Refraction: 1.456; (14)Molar Refractivity: 25.5 cm3; (15)Molar Volume: 93.7 cm3; (16)Polarizability: 10.1×10-24cm3; (17)Surface Tension: 33.3 dyne/cm.
Preparation: this chemical can be prepared by N-carbamoyl-alanine ethyl ester. This reaction will need reagent sodium methoxide and solvent methanol. The yield is about 85%.
Uses of 5-Methylhydantoin: it can be used to produce 4-methyl-imidazolidin-2-one. This reaction will need reagent LiAlH4 and solvent tetrahydrofuran. The reaction time is 3 days. The yield is about 72%.
When you are using this chemical, please be cautious about it as the following:
The Tr5-Methylhydantoin irritates to eyes, respiratory system and skin. When use it, wear suitable protective clothing, gloves and eye/face protection. If contact with eyes, rinse immediately with plenty of water and seek medical advice.
You can still convert the following datas into molecular structure:
(1)SMILES: O=C1NC(=O)NC1C
(2)InChI: InChI=1/C4H6N2O2/c1-2-3(7)6-4(8)5-2/h2H,1H3,(H2,5,6,7,8)
(3)InChIKey: VMAQYKGITHDWKL-UHFFFAOYAI
(4)Std. InChI: InChI=1S/C4H6N2O2/c1-2-3(7)6-4(8)5-2/h2H,1H3,(H2,5,6,7,8)
(5)Std. InChIKey: VMAQYKGITHDWKL-UHFFFAOYSA-N