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[ CAS No. 25057-77-6 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
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Type HazMat fee for 500 gram (Estimated)
Excepted Quantity USD 0.00
Limited Quantity USD 15-60
Inaccessible (Haz class 6.1), Domestic USD 80+
Inaccessible (Haz class 6.1), International USD 150+
Accessible (Haz class 3, 4, 5 or 8), Domestic USD 100+
Accessible (Haz class 3, 4, 5 or 8), International USD 200+
Chemical Structure| 25057-77-6
Chemical Structure| 25057-77-6
Structure of 25057-77-6 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 25057-77-6 ]

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Product Details of [ 25057-77-6 ]

CAS No. :25057-77-6 MDL No. :MFCD08060115
Formula : C6H14N2 Boiling Point : No data available
Linear Structure Formula :- InChI Key :-
M.W : 114.19 Pubchem ID :-
Synonyms :

Calculated chemistry of [ 25057-77-6 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 8
Num. arom. heavy atoms : 0
Fraction Csp3 : 1.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 42.37
TPSA : 15.27 ?2

Pharmacokinetics

GI absorption : Low
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) : -6.97 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.86
Log Po/w (XLOGP3) : 0.04
Log Po/w (WLOGP) : -0.85
Log Po/w (MLOGP) : 0.21
Log Po/w (SILICOS-IT) : 0.56
Consensus Log Po/w : 0.36

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -0.57
Solubility : 30.5 mg/ml ; 0.267 mol/l
Class : Very soluble
Log S (Ali) : 0.09
Solubility : 139.0 mg/ml ; 1.22 mol/l
Class : Highly soluble
Log S (SILICOS-IT) : -0.86
Solubility : 15.6 mg/ml ; 0.137 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.53

Safety of [ 25057-77-6 ]

Signal Word:Danger Class:3,8
Precautionary Statements:P210-P233-P240-P241-P242-P243-P260-P264-P280-P301+P330+P331-P303+P361+P353-P304+P340-P305+P351+P338-P310-P321-P363-P370+P378-P403+P235-P405-P501 UN#:2924
Hazard Statements:H226-H314 Packing Group:Ⅲ
GHS Pictogram:

Application In Synthesis of [ 25057-77-6 ]

* 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 [ 25057-77-6 ]

[ 25057-77-6 ] Synthesis Path-Downstream   1~1

  • 1
  • [ 25057-77-6 ]
  • [ 76088-98-7 ]
  • [ 851013-56-4 ]
YieldReaction ConditionsOperation in experiment
58% A solution of 7-fluoro-1H-quinazoline-2,4-dione (4.1 g, 23 mmol), dimethylpiperazine (6.2 mL, 46 mmol), and tripropylamine (8.7 mL, 46 mmol) in dioxane (55 mL), was cooled to 0 C. and treated with phosphorous oxychloride (6.4 mL, 68 mmol). The reaction mixture was heated to 100 C. for 1 h, cooled to ambient temperature and stirred an additional 16 h. Chloroform (about 200 mL) was added and the mixture was slowly poured over ice. After neutralizing to pH>10 with 25% NaOH (about 30 mL), the organic layer was separated. The aqueous layer was extracted again with chloroform, and the combined organic extracts were dried over sodium sulfate, filtered and concentrated. Silica gel chromatography (10% ethyl acetate in hexanes) afforded 3.7 g (58%) of the desired product as a light brown solid.
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