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[ CAS No. 630-93-3 ] {[proInfo.proName]}

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Chemical Structure| 630-93-3
Chemical Structure| 630-93-3
Structure of 630-93-3 * Storage: {[proInfo.prStorage]}
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Product Details of [ 630-93-3 ]

CAS No. :630-93-3 MDL No. :MFCD00069674
Formula : C15H11N2NaO2 Boiling Point : -
Linear Structure Formula :- InChI Key :FJPYVLNWWICYDW-UHFFFAOYSA-M
M.W : 274.25 Pubchem ID :657302
Synonyms :
5,5-Diphenylhydantoin sodium salt

Calculated chemistry of [ 630-93-3 ]

Physicochemical Properties

Num. heavy atoms : 20
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.07
Num. rotatable bonds : 2
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 76.54
TPSA : 46.17 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : Yes
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.22 cm/s

Lipophilicity

Log Po/w (iLOGP) : -10.68
Log Po/w (XLOGP3) : 2.47
Log Po/w (WLOGP) : 1.68
Log Po/w (MLOGP) : 1.61
Log Po/w (SILICOS-IT) : 2.42
Consensus Log Po/w : -0.5

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.41
Solubility : 0.107 mg/ml ; 0.00039 mol/l
Class : Soluble
Log S (Ali) : -3.08
Solubility : 0.226 mg/ml ; 0.000824 mol/l
Class : Soluble
Log S (SILICOS-IT) : -5.62
Solubility : 0.000659 mg/ml ; 0.0000024 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 2.31

Safety of [ 630-93-3 ]

Signal Word:Danger Class:6.1
Precautionary Statements:P280 UN#:2811
Hazard Statements:H302-H317-H350 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 630-93-3 ]

* 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.

  • Upstream synthesis route of [ 630-93-3 ]
  • Downstream synthetic route of [ 630-93-3 ]

[ 630-93-3 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 57-41-0 ]
  • [ 630-93-3 ]
YieldReaction ConditionsOperation in experiment
85% With sodium hydroxide; sodium chloride In water at 5 - 30℃; for 1 h; Example 2; Preparation of Phenytoin Sodium in Water with Sodium chloride (20percent w.r.t Phenvtoin); Phenytoin (2Og) was dissolved in 120 mL of DM water and Sodium hydroxide solution (3.56g dissolved in water 22.5mL) at 25-300C in a 250 mL four-necked RBF. The reaction mixture was filtered and the clear filtrate was collected and Sodium chloride solution (4g Dissolved in water 1OmL) was added to it. The reaction mass was cooled to 5-100C under nitrogen atmosphere and stirred for 60min. The solid was filtered under vacuum nitrogen atmosphere and washed the product with 2OmL of chilled water. The solid was dried at 50-600C under nitrogen atmosphere to obtain 18.5g of dry Phenytoin sodium. Yield : approx. 85percent w.r.t. Phenytoin; Example 3; Preparation of Phenvtoin Sodium in Water with Sodium Chloride (30percent w.r.t Phenvtoin); Phenytoin (25g) was dissolved in 150 mL of DM water and Sodium hydroxide solution (4.45g dissolved in water 25mL) at 25-300C in a 250 mL four-necked RBF. The reaction mixture was filtered and the clear filtrate was collected and Sodium chloride solution (7.5g Dissolved in water 22mL) was added to it. The reaction mass was cooled to 5-100C under nitrogen atmosphere and stirred for 60min. The solid was filtered under vacuum <n="6"/>nitrogen atmosphere and washed the product with 2OmL of chilled water. The solid was dried at 50-600C under nitrogen atmosphere to obtain 25.3g of dry Phenytoin sodium. Yield : approx. 93percent w.r.t. Phenytoin; Example 4; Preparation of Phenytoin Sodium in Water with Sodium Chloride (40percent w.r.t Phenvtoin); Phenytoin (25g) was dissolved in 150 mL of DM water and Sodium hydroxide solution (4.45g dissolved in water 25mL) at 25-300C in a 250 mL four-necked RBF. The reaction mixture was filtered and the clear filtrate was collected and Sodium chloride solution (1Og Dissolved in water 28mL) was added to it. The reaction mass was cooled to 5-100C under nitrogen atmosphere and stirred for 60min. The solid was filtered under vacuum nitrogen atmosphere and washed the product with 2OmL of chilled water. The solid was dried at 50-600C under nitrogen atmosphere to obtain 25.9g of dry Phenytoin sodium. Yield: approx. 95.3percent w.r.t. Phenytoin; Example 5; In-situ preparation of Phenytoin Sodium in Water with Sodium chloride (20percent w.r.t phenvtoin); Potassium hydroxide (152g) was dissolved in 96mL of DM water in a 3 L RBF. Methanol (48OmL) was charged at 25-300C and cooled to 0-50C. Urea (49.5g) and lOOg of Benzil was charged at 0-50C. The reaction mixture was refluxed for 60min and 144OmL of water was added to it and was cooled to 00C. 1Og of hyflo 1Og of activated carbon was added and stirred for 30-60min at 0-5° C. The reaction mixture was filtered through hyflo bed and washed with chilled 10OmL of water and collected into a 3 L RBF. The pH was adjusted to 6.0 - 7.0 with cone, hydrochloric acid at 30-45° C. The slurry was stirred for 30min, filtered and washed with 100OmL hot water to obtain 178. Ig wet Phenytoin having moisture contents 38.7percentw/w. The anhydrous weight was found to be 109.2g.Phenytoin (178g) was dissolved in 600 mL of DM water and Sodium hydroxide solution (16.7g dissolved in water 105mL) at 30-400C in a 2 L RBF. The reaction mixture was filtered and the clear filtrate was collected and Sodium chloride solution (2 Ig dissolved in <n="7"/>water 32mL) was added to it. The filtrate was cooled to 5-100C under nitrogen atmosphere and stirred for 60min. The solid was filtered under vacuum nitrogen atmosphere and washed with 10OmL of chilled water. The solid was dried at 50-600C under nitrogen atmosphere to obtain 102.6g of dry Phenytoin sodium.
66.2% With sodium hydroxide In water at 5 - 30℃; for 1 h; Example 1; Preparation of Phenytoin Sodium in Water; Phenytoin (2Og) was dissolved in 120 mL of DM water and Sodium hydroxide solution (3.56g dissolved in water 22.5mL) at 25-300C in a 250 mL four-necked RBF. The reaction mixture was filtered and the clear filtrate was collected. The reaction mass was cooled to 5-100C under nitrogen atmosphere and stirred for 60min. The solid was filtered under vacuum nitrogen atmosphere and washed the product with 2OmL of chilled water. The solid was dried at 50-600C under nitrogen atmosphere to obtain 14.4g of dry Phenytoin sodium. Yield: approx. 66.2percent w.r.t. Phenytoin
Reference: [1] Patent: WO2007/129184, 2007, A2, . Location in patent: Page/Page column 3-6
[2] Patent: WO2007/129184, 2007, A2, . Location in patent: Page/Page column 4
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[ 630-93-3 ]

Chemical Structure| 57-41-0

A140185[ 57-41-0 ]

5,5-Diphenylhydantoin

Reason: Free-Salt