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[ CAS No. 5417-82-3 ] {[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| 5417-82-3
Chemical Structure| 5417-82-3
Structure of 5417-82-3 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 5417-82-3 ]

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Product Citations

Product Details of [ 5417-82-3 ]

CAS No. :5417-82-3 MDL No. :MFCD00001852
Formula : C7H8N2O Boiling Point : No data available
Linear Structure Formula :- InChI Key :BOSVWXDDFBSSIZ-UHFFFAOYSA-N
M.W : 136.15 Pubchem ID :79450
Synonyms :

Calculated chemistry of [ 5417-82-3 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.43
Num. rotatable bonds : 2
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 35.87
TPSA : 56.81 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.52 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.7
Log Po/w (XLOGP3) : 0.86
Log Po/w (WLOGP) : 1.34
Log Po/w (MLOGP) : -0.27
Log Po/w (SILICOS-IT) : 0.59
Consensus Log Po/w : 0.84

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.09
Solubility : 11.0 mg/ml ; 0.0805 mol/l
Class : Very soluble
Log S (Ali) : -1.64
Solubility : 3.14 mg/ml ; 0.0231 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.03
Solubility : 12.7 mg/ml ; 0.0931 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.45

Safety of [ 5417-82-3 ]

Signal Word:Danger Class:6.1
Precautionary Statements:P261-P264-P270-P271-P280-P301+P312+P330-P302+P352+P312-P304+P340+P312-P305+P351+P338-P332+P313-P337+P313-P403+P233-P405-P501 UN#:3439
Hazard Statements:H301-H311-H331-H315-H319-H335 Packing Group:Ⅲ
GHS Pictogram:

Application In Synthesis of [ 5417-82-3 ]

* 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.

  • Downstream synthetic route of [ 5417-82-3 ]

[ 5417-82-3 ] Synthesis Path-Downstream   1~5

  • 1
  • [ 538-28-3 ]
  • [ 5417-82-3 ]
  • 4-amino-2-benzylmercapto-6-methyl-pyrimidine-5-carbonitrile [ No CAS ]
  • 2
  • [ 78364-55-3 ]
  • [ 5417-82-3 ]
  • 5-amino-1-(6-fluoro-benzothiazol-2-yl)-3-methyl-1<i>H</i>-pyrazole-4-carbonitrile [ No CAS ]
  • 3
  • [ 158001-24-2 ]
  • [ 5417-82-3 ]
  • [ 57595-23-0 ]
  • [ 158001-25-3 ]
YieldReaction ConditionsOperation in experiment
4.7 g (54%) With sodium methylate; In ethanol; (e) 1-(3-Tetrahydrofuranyl)-3-methyl-5-amino-1H-pyrazole-4-carbonitrile A mixture of 3-tetrahydrofuranylhydrazine hydrochloride (6.2 g, 0.045 mol), sodium methoxide (2.4 g, 0.045 mol) and ethanol (70 ml) was refluxed under argon for 10 minutes. The reaction mixture was cooled to room temperature and 1-ethoxyethylidene malononitrile (6.1 g, 0.045 mol) was added. The reaction mixture was heated to reflux and stirred for 21 hours. The reaction was cooled and the solvent was removed in vacuo. The residue was recrystallized from water to afford 4.7 g (54%) of 1-(3-tetrahydrofuranyl)-3-methyl-5-amino-1H-pyrazole-4-carbonitrile as yellow crystals, m.p. 134-135 C. when dried at 90 C. in high vacuum.
  • 4
  • [ 658-27-5 ]
  • [ 5417-82-3 ]
  • [ 51516-83-7 ]
  • 5
  • [ 823-85-8 ]
  • [ 5417-82-3 ]
  • [ 76606-39-8 ]
YieldReaction ConditionsOperation in experiment
With triethylamine; In ethanol; at 70℃; for 15h; To a soin. of (4-fluorophenyl)- hydrazine hydrochloride (30.0 g, 185 mmol) in EtOH (100 mE) was added Et3N (56.0 g, 554 mmol) and 2-(ethoxymethyiene)rnaiononitrile (23.66 g, 194 mmoi). After the addition was complete, the reaction mixture was stirred 70C for 15 h. The reaction mixture was cooled to rtand concentrated in vacuo. Then the mixture was extracted with EtOAc (2xiOOmL). The combined organic layer was washed with brine, arid then dried over Na2SO4. filtered and concentrated in vacuo to give crude product. The crude product was purified by silica gel column chromatography (PE/EtOAc 10:1 to 5:1) to give the title compound.
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