CAS No.616-03-5,5-Methylhydantoin Suppliers,MSDS download

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Basic Information

Molecular Structure:
CAS No.:	616-03-5
Name:	5-Methylhydantoin

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

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- United States(1)
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Specification

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