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[ CAS No. 108161-12-2 ] {[proInfo.proName]}

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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+
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3d Animation Molecule Structure of 108161-12-2
Chemical Structure| 108161-12-2
Chemical Structure| 108161-12-2
Structure of 108161-12-2 * Storage: {[proInfo.prStorage]}
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Product Details of [ 108161-12-2 ]

CAS No. :108161-12-2 MDL No. :MFCD09260786
Formula : C6H7N3 Boiling Point : -
Linear Structure Formula :- InChI Key :PNTVBTYFIVEVET-UHFFFAOYSA-N
M.W : 121.14 Pubchem ID :8167070
Synonyms :

Calculated chemistry of [ 108161-12-2 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 9
Num. arom. heavy atoms : 5
Fraction Csp3 : 0.33
Num. rotatable bonds : 0
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 33.23
TPSA : 52.47 Ų

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) : 1.03
Log Po/w (XLOGP3) : 0.73
Log Po/w (WLOGP) : 0.9
Log Po/w (MLOGP) : -0.25
Log Po/w (SILICOS-IT) : 1.76
Consensus Log Po/w : 0.83

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.46
Solubility : 4.18 mg/ml ; 0.0345 mol/l
Class : Very soluble
Log S (Ali) : -1.41
Solubility : 4.71 mg/ml ; 0.0389 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.05
Solubility : 1.08 mg/ml ; 0.00895 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.65

Safety of [ 108161-12-2 ]

Signal Word:Danger Class:6.1
Precautionary Statements:P261-P280-P301+P310-P311 UN#:2811
Hazard Statements:H301-H311-H331 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 108161-12-2 ]

* 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 [ 108161-12-2 ]

[ 108161-12-2 ] Synthesis Path-Downstream   1~16

  • 1
  • [ 108086-95-9 ]
  • [ 108161-12-2 ]
  • 2
  • [ 108161-16-6 ]
  • [ 108161-12-2 ]
  • 3
  • [ 6081-80-7 ]
  • [ 108161-12-2 ]
  • 4
  • sodium (2E)-3-cyano-4-oxopent-2-en-2-olate [ No CAS ]
  • [ 108161-12-2 ]
YieldReaction ConditionsOperation in experiment
With hydrazine hydrate; In water;Reflux; A mixture of sodium (2E)-3-cyano-4-oxopent-2-en-2-olate (995 mg, 6.78 mmol) and hydrazine hydrate (1 : 1) (390 mu, 8.0 mmol) in water (10 rriL) was refluxed overnight. After cooling to room temperature the reaction mixture was concentrated under vacuum to afford 1.03 g (quant.) of the desired product which was used as such in the next step. LC-MS (method 11): Rt = 0.58 min; MS (ESIpos): m/z = 122 [M+H]+1H-NMR (400 MHz, DMSO-d6) delta [ppm] : 1.609 (0.43), 2.041 (0.70), 2.084 (16.00), 2.242 (3.61), 3.473 (0.45).
  • 6
  • [ 108161-12-2 ]
  • [ 446-52-6 ]
  • [ 1422280-80-5 ]
  • 7
  • [ 108161-12-2 ]
  • 1-(6-[1-(cyclopropylmethyl)-3-(4-fluorophenyl)-4-methyl-1H-pyrazol-5-yl]amino}pyrimidin-4-yl)-3,5-dimethyl-1H-pyrazole-4-carbonitrile [ No CAS ]
  • 8
  • [ 108161-12-2 ]
  • 1-(6-[5-(4-fluorophenyl)-1,4-dimethyl-1H-pyrazol-3-yl]amino}pyrimidin-4-yl)-3,5-dimethyl-1H-pyrazole-4-carbonitrile [ No CAS ]
  • 9
  • [ 108161-12-2 ]
  • 1-(6-[1-(cyclopropylmethyl)-4-ethyl-3-(4-fluorophenyl)-1H-pyrazol-5-yl]amino}pyrimidin-4-yl)-3,5-dimethyl-1H-pyrazole-4-carbonitrile [ No CAS ]
  • 10
  • [ 108161-12-2 ]
  • 1-(6-[3-(4-cyanophenyl)-1-(cyclopropylmethyl)-4-methyl-1H-pyrazol-5-yl]amino}pyrimidin-4-yl)-3,5-dimethyl-1H-pyrazole-4-carbonitrile [ No CAS ]
  • 11
  • [ 108161-12-2 ]
  • 1-(6-[4-(difluoromethoxy)-5-(4-fluorophenyl)-1-methyl-1H-pyrazol-3-yl]amino}pyrimidin-4-yl)-3,5-dimethyl-1H-pyrazole-4-carbonitrile [ No CAS ]
  • 12
  • [ 108161-12-2 ]
  • 1-[6-({1-(cyclopropylmethyl)-3-[4-(difluoromethoxy)phenyl]-4-methyl-1H-pyrazol-5-yl}amino)pyrimidin-4-yl]-3,5-dimethyl-1H-pyrazole-4-carbonitrile [ No CAS ]
  • 13
  • [ 108161-12-2 ]
  • 1-(6-[1-(cyclopropylmethyl)-3-(4-methoxyphenyl)-4-methyl-1H-pyrazol-5-yl]amino}pyrimidin-4-yl)-3,5-dimethyl-1H-pyrazole-4-carbonitrile [ No CAS ]
  • 14
  • [ 108161-12-2 ]
  • 1-[6-({1-(cyclopropylmethyl)-3-[6-(difluoromethyl)pyridin-3-yl]-4-methyl-1H-pyrazol-5-yl}amino)pyrimidin-4-yl]-3,5-dimethyl-1H-pyrazole-4-carbonitrile [ No CAS ]
  • 15
  • [ 1193-21-1 ]
  • [ 108161-12-2 ]
  • 1-(6-chloropyrimidin-4-yl)-3,5-dimethyl-1H-pyrazole-4-carbonitrile [ No CAS ]
YieldReaction ConditionsOperation in experiment
With caesium carbonate; In N,N-dimethyl-formamide; at 20.0℃; 4,6-dichloropyrimidine (1.27 g, 8.50 mmol), <strong>[108161-12-2]3,5-dimethyl-1H-pyrazole-4-carbonitrile</strong> (1.03 g, 8.50 mmol) and caesium carbonate were dissolved in DMF. The reaction mixture was stirred at room temperature overnight. Water was added and the resulting mixture was stirred at room temperature for 30 min. The precipitate was filtered, washed with water and dried under reduced pressure to afford the desired product 1.06 g (53 % yield), which was used as such in the next step. LC-MS (method 11): Rt = 1.28 min; MS (ESIpos): m/z = 234 [M+H]+1H-NMR (400 MHz, DMSO-d6) delta [ppm] : 2.339 (0.76), 2.378 (15.68), 2.403 (1.58), 2.732 (0.44), 2.781 (0.70), 2.826 (16.00), 2.868 (1.38), 2.891 (0.55), 5.754 (0.68), 8.014 (2.62), 9.038 (2.54).
  • 16
  • [ 557-21-1 ]
  • [ 2033-45-6 ]
  • [ 108161-12-2 ]
YieldReaction ConditionsOperation in experiment
44% With (1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride; zinc; In N,N-dimethyl-formamide; at 100℃; for 4h;Inert atmosphere; To a stirred degassed solution of 4-iodo-3,5-dimethyl-1 H-pyrazole (500 mg, 2.25 mmol) in DMF (5 mL) was added Zn(CN)2 (141 .2 mg, 1 .58 mmol) followed by Pd(dppf)CI2 (82.4 mg, 0.1 1 mmol) and Zn-dust (7.4 mg, 0.1 1 mmol) under inert atmosphere. Resulting mixture was heated at 100C for 4 hours. After completion, the reaction mixture was diluted with cold water and extracted with ethyl acetate. Combined organic layer was washed with water, brine, dried over sodium sulphate, filtered, and concentrated under reduced pressure. Crude compound was purified by column chromatography (30%-50% ethyl acetate-hexane) to afford 3,5-dimethyl-1 H- pyrazole-4-carbonitrile (120 mg, 44%) as light brown solid.
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