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[ CAS No. 2827-56-7 ] {[proInfo.proName]}

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Chemical Structure| 2827-56-7
Chemical Structure| 2827-56-7
Structure of 2827-56-7 * Storage: {[proInfo.prStorage]}

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Product Details of [ 2827-56-7 ]

CAS No. :2827-56-7 MDL No. :MFCD02093080
Formula : C3H6ClN3O2 Boiling Point : -
Linear Structure Formula :- InChI Key :WEOHANUVLKERQI-UHFFFAOYSA-N
M.W : 151.55 Pubchem ID :12472963
Synonyms :
Chemical Name :1-Aminohydantoin hydrochloride

Calculated chemistry of [ 2827-56-7 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 9
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.33
Num. rotatable bonds : 0
Num. H-bond acceptors : 3.0
Num. H-bond donors : 2.0
Molar Refractivity : 38.41
TPSA : 75.43 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -7.8 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : -0.81
Log Po/w (WLOGP) : -1.55
Log Po/w (MLOGP) : -0.95
Log Po/w (SILICOS-IT) : -1.18
Consensus Log Po/w : -0.9

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 2.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -0.27
Solubility : 81.5 mg/ml ; 0.538 mol/l
Class : Very soluble
Log S (Ali) : -0.29
Solubility : 76.9 mg/ml ; 0.507 mol/l
Class : Very soluble
Log S (SILICOS-IT) : 0.54
Solubility : 524.0 mg/ml ; 3.46 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 3.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.83

Safety of [ 2827-56-7 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P305+P351+P338 UN#:N/A
Hazard Statements:H315-H319 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 2827-56-7 ]

* All experimental methods are cited from the reference, please refer to the original source for details. We do not guarantee the accuracy of the content in the reference.

  • Downstream synthetic route of [ 2827-56-7 ]

[ 2827-56-7 ] Synthesis Path-Downstream   1~1

  • 1
  • [ 92-55-7 ]
  • [ 2827-56-7 ]
  • [ 67-20-9 ]
YieldReaction ConditionsOperation in experiment
Ca. 70% Add 90kg of aminohydantoin hydrochloride, 590kg of water and 66L of acetic acid in a 1000L reaction pot.Mechanical stirring was started, and ice water was cooled to a temperature below 20 C, and 106 L of concentrated sulfuric acid was slowly added thereto, and the dropwise addition was completed in about 1.5 hours.After stirring for 30 to 60 minutes, 160 kg of 5-Nitro-2-furaldehyde diacetate was gradually added, and finally 97 wt% of ethanol 118 L was added.The steam was heated to an internal temperature of 90 C.The reaction was kept warm and stirred for 3 hours, and the reaction solution became cloudy. Two gradients are cooled down to an internal temperature of 5 to 10 CSpecifically, in the present embodiment, first, the purified water is cooled to an internal temperature of 50 C, and then cooled to an internal temperature of 5 to 10 C with ice water.Gradually more yellow solids precipitated.The mash was filtered, and the filter cake was washed with a large amount of purified water in a near neutral state (pH = 6 to 7), and then washed with 95% by weight of ethanol.The crude product was placed in an oven and dried at 70 to 80 C for 3 hours.A yellow crystalline powder, i.e., 1-[[(5-nitro-2-furyl)methylene]amino]-2,4-imidazolidinedione, was obtained. Specifically, in the present embodiment, 1-[[(5-nitro-2-furyl)methylene]amino]-2,4-imidazolidinedione and N,N-dimethylformamide,The charge ratio of purified water and 95% by weight of ethanol is: 1-[[(5-nitro-2-furyl)methylene]amino]-2,4-imidazolidinedione (kg):N,N-dimethylformamide (L): purified water (L): 95% by weight of ethanol (L) = 1: 1.1: 2.2: 1.1.The above feed ratio of N,N-dimethylformamide was added to a 500 L reaction vessel, and 1-[[(5-nitro-2-furanyl)methylene]amino]-2,4-imidazolidine was added. The diketone was stirred at room temperature (23 C) for 40 minutes.Open compressed air for pressure filtration. The material was hydraulically poured into a crystallizing pot, stirred, and purified water was added dropwise to precipitate a yellow solid.Stirring was maintained for 30 minutes.The mash is filtered to obtain a filter cake.The filter cake was washed with a large amount of purified water, and then washed with three times or four times with 95 wt% of ethanol, and dried to obtain a cake.The filter cake was placed in an oven and dried at 70 to 80 C for 3 hours to obtain a yellow crystalline powder, that is, the target product nitrofurantoin.In the present embodiment, the total yield of the nitrofurantoin is about 70%.
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