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[ CAS No. 103646-82-8 ] {[proInfo.proName]}

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Chemical Structure| 103646-82-8
Chemical Structure| 103646-82-8
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Product Details of [ 103646-82-8 ]

CAS No. :103646-82-8 MDL No. :MFCD00052944
Formula : C11H10N4 Boiling Point : -
Linear Structure Formula :- InChI Key :MJQOLPWOOIMZDA-UHFFFAOYSA-N
M.W : 198.22 Pubchem ID :2800424
Synonyms :

Calculated chemistry of [ 103646-82-8 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 15
Num. arom. heavy atoms : 11
Fraction Csp3 : 0.09
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 57.65
TPSA : 67.63 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.96 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.88
Log Po/w (XLOGP3) : 2.18
Log Po/w (WLOGP) : 1.64
Log Po/w (MLOGP) : 1.19
Log Po/w (SILICOS-IT) : 1.2
Consensus Log Po/w : 1.62

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.92
Solubility : 0.239 mg/ml ; 0.0012 mol/l
Class : Soluble
Log S (Ali) : -3.23
Solubility : 0.116 mg/ml ; 0.000584 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.05
Solubility : 0.178 mg/ml ; 0.000899 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.94

Safety of [ 103646-82-8 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 103646-82-8 ]

* 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 [ 103646-82-8 ]

[ 103646-82-8 ] Synthesis Path-Downstream   1~12

  • 1
  • [ 103646-82-8 ]
  • [ 77287-34-4 ]
  • [ 103984-26-5 ]
  • 2
  • [ 103646-82-8 ]
  • [ 100061-56-1 ]
YieldReaction ConditionsOperation in experiment
In ethanol; EXAMPLE 18A 5-Amino-1-(4-methylphenyl)-1H-pyrazole-4-carboxamide In analogy to the preparation of Example 16A, 1.02 g (47percent of theory) of the desired product are obtained from 2 g (10.1 mmol) of <strong>[103646-82-8]5-amino-1-(4-methylphenyl)-1H-pyrazole-4-carbonitrile</strong> (Example 3A) in a mixture of 25 ml of ethanol, 20 ml of 30percent strength hydrogen peroxide and 40 ml of 25percent strength ammonia. LC-MS (Method 1): Rt=2.7 min. MS (ESI pos): m/z=217 (M+H)+.
  • 3
  • [ 123-06-8 ]
  • [ 539-44-6 ]
  • [ 103646-82-8 ]
YieldReaction ConditionsOperation in experiment
80% In ethanol; for 2h;Reflux; General procedure: A mixture of the appropriate phenylhydrazine (0.001 mol)and 10 mL of ethanol was stirred and allowed to reflux.Then, 2-(ethoxymethylene)malononitrile (0.001 mol) dissolvedin 10 mL of ethanol was slowly added. The reactionmixture was refluxed for 2 h. The reaction mixture waspoured into 50 mL of ice-cold water. The precipitate wascollected by filtration and washed with water to provide10a-c in 61-80% yield.
80% In ethanol; for 2h;Reflux; General procedure: A mixture of the appropriate phenylhydrazine (0.001 mol) and10 mL of ethanol was stirred and allowed to reflux. Then, 2-(ethoxymethylene)malononitrile (0.001 mol) dissolved in 10 mL of ethanol was slowly added. The reaction mixture was refluxed for 2 h. The reaction mixture was poured into 50 mL of ice-cold water. The precipitate was collected by filtration and washed with water to produce 7-12 in 48-90% yield.
In ethanol; for 3h;Reflux; General procedure: A stirred mixture of para-substituted phenylhydrazine hydrochloride (0.025 mol) was dissolved inH2O (30 mL), then the pH of the mixture was adjusted to pH 7-8 by the dropwise addition of 10% NaOHsolution to form the free para-substituted phenyl hydrazines, which were then refluxed for 3 h withethoxymethylene malononitrile in an ethanol medium. After completion of the reaction, the reactionmixture was allowed to cool at room temperature, and the solid 2a-2d were filtered under vacuum. Thecrude products obtained were recrystallized from DMF to afford the pure products.
  • 4
  • [ 64-18-6 ]
  • [ 103646-82-8 ]
  • [ 54738-75-9 ]
YieldReaction ConditionsOperation in experiment
80% for 12h;Reflux; General procedure: A mixture of 5-amino-1-phenyl-1H-pyrazole-4-carbonitriles (7-12)(0.01 mol) and 20 mL of formic acid was stirred and allowed to reflux for 12 h. The reaction mixture was poured into 50 mL of ice-cold water. The precipitate was collected by filtration and washed with water to produce 13-18 in 68-89% yield.
  • 5
  • [ 103646-82-8 ]
  • 5,5'-(diazene-1,2-diyl)bis(1-(3-bromo-4-methylphenyl)-1H-pyrazole-4-carbonitrile) [ No CAS ]
  • 6
  • [ 103646-82-8 ]
  • 5,5'-(diazene-1,2-diyl)bis[1-(4-methylphenyl)-1H-pyrazole-4-carbonitrile] [ No CAS ]
  • 8
  • [ 103646-82-8 ]
  • [ 650628-55-0 ]
  • 9
  • [ 103646-82-8 ]
  • <i>N</i>-pyridin-4-ylmethylene-<i>N</i>'-(1-<i>p</i>-tolyl-1<i>H</i>-pyrazolo[3,4-<i>d</i>]pyrimidin-4-yl)-hydrazine [ No CAS ]
  • 11
  • [ 637-60-5 ]
  • [ 123-06-8 ]
  • [ 103646-82-8 ]
YieldReaction ConditionsOperation in experiment
With triethylamine; EXAMPLE 3A 5-Amino-1-(4-methylphenyl)-1H-pyrazole-4-carbonitrile In analogy to the preparation of Example 1A, 2.16 g (57percent of theory) of the desired product are obtained starting from 3 g (18.9 mmol) of 4-methylphenylhydrazine hydrochloride, 2.3 g (18.9 mmol) of ethoxymethylenemalononitrile and 7.9 ml (56.7 mmol) of triethylamine. LC-MS (Method 1): Rt=3.0 min. MS (ESI pos): m/z=199 (M+H)+.
General procedure: A stirred mixture of para-substituted phenylhydrazinehydrochloride (0.025 mol) was dissolved in H2O (30 mL), thenthe pH of the mixture was adjusted to pH 7?8 by the dropwiseaddition of 10percent NaOH solution to form the free para-substitutedphenyl hydrazines, which were then refluxed for 3 h with ethoxymethylene malononitrile in an ethanol medium. After completionof the reaction, the reaction mixture was allowed to cool at room temperature, and the solid were filtered under vacuum. The crudeproducts obtained were recrystallized from anhydrous ethanol togive the light yellow solid.
  • 12
  • [ 103646-82-8 ]
  • [ 122-51-0 ]
  • [ 103984-26-5 ]
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