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[ CAS No. 39806-90-1 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 39806-90-1
Chemical Structure| 39806-90-1
Structure of 39806-90-1 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 39806-90-1 ]

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Product Details of [ 39806-90-1 ]

CAS No. :39806-90-1 MDL No. :MFCD05663860
Formula : C4H5IN2 Boiling Point : No data available
Linear Structure Formula :C3H2N2(CH3)I InChI Key :RSDRDHPLXWMTRJ-UHFFFAOYSA-N
M.W : 208.00 Pubchem ID :2734773
Synonyms :

Calculated chemistry of [ 39806-90-1 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 7
Num. arom. heavy atoms : 5
Fraction Csp3 : 0.25
Num. rotatable bonds : 0
Num. H-bond acceptors : 1.0
Num. H-bond donors : 0.0
Molar Refractivity : 36.21
TPSA : 17.82 ?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) : -6.94 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.62
Log Po/w (XLOGP3) : 0.88
Log Po/w (WLOGP) : 1.02
Log Po/w (MLOGP) : 0.99
Log Po/w (SILICOS-IT) : 1.43
Consensus Log Po/w : 1.19

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.21
Solubility : 1.27 mg/ml ; 0.00613 mol/l
Class : Soluble
Log S (Ali) : -0.84
Solubility : 30.2 mg/ml ; 0.145 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.75
Solubility : 3.67 mg/ml ; 0.0177 mol/l
Class : Soluble

Medicinal Chemistry

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

Safety of [ 39806-90-1 ]

Signal Word:Warning Class:
Precautionary Statements:P261-P305+P351+P338 UN#:
Hazard Statements:H315-H319-H335 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 39806-90-1 ]

* 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 [ 39806-90-1 ]

[ 39806-90-1 ] Synthesis Path-Downstream   1~4

  • 1
  • [ 5952-93-2 ]
  • [ 39806-90-1 ]
  • [ 34091-53-7 ]
  • [ 34091-52-6 ]
  • methyl ester of 3,5-diiodo-1-methylpyrazole-4-carboxylic acid [ No CAS ]
  • 2
  • [ 39806-90-1 ]
  • [ 67-56-1 ]
  • [ 201230-82-2 ]
  • [ 5952-93-2 ]
  • 3
  • [ 39806-90-1 ]
  • [ 111-34-2 ]
  • [ 37687-18-6 ]
YieldReaction ConditionsOperation in experiment
2.4 g With 1,3-bis-(diphenylphosphino)propane; palladium diacetate; sodium carbonate; In butan-1-ol; for 4h;Inert atmosphere; Reflux; General procedure: Step 2: 1-[(1-methyl)-4-pyrazolyl]ethanone 1-methyl-4-iodopyrazole (10 g), vinyl-n-butyl ether (24 g), palladium acetate (396 mg), 1,3-bi(diphenyl phosphine)propane (988 mg), sodium carbonate (12.7 g) and n-butylalcohol (100 mL) were added in a round bottomed flask (250 mL). The mixture was refluxed under an argon atmosphere for 4 h, cooled to room temperature, filtrated and treated under reduced pressure to remove solvent thereof. The residue was purified by column chromatography (dichloromethane: methanol=50: 1) to get 1-[(1-methyl)-4-pyrazolyl]ethanone (2.4 g) as yellowish solid. 1H-NMR (300Hz, CDCl3) delta: 7.88 (s, 1H), 7.85 (s, 1H), 3.93 (s, 3H), 2,42 (s, 3H).
  • 4
  • [ 39806-90-1 ]
  • [ 156353-01-4 ]
  • [ 1104226-94-9 ]
YieldReaction ConditionsOperation in experiment
29.4% A solution of 4-iodo-1-methyl-1H-pyrazole (0.80 g, 3.9 mmol) in THF (7.04 g, 8.00 ml, 98 mmol) was cooled at 0 C. A solution of isopropylmagnesium chloride lithium chloride complex in THF (5.42 ml, 4.23 mmol, 0.78 molar) was added dropwise and the reaction was stifled for 1 hour. A solution of <strong>[156353-01-4]N-methoxy-N-methyltetrahydro-2H-pyran-4-carboxamide</strong> (0.733 g, 4.23 mmol) in THF (2 mL) was added dropwise. Cooling was removed after 15 min and reaction was then stirred for 2 hours. To the mixture was added 2 M HCl (20 mL) and it was extracted with AcOEt (3×25 mL). The combined organic phases were washed with brine, dried over MgSO4 and concentrated in vacuo. The crude product was purified by flash chromatography to yield (1-methyl-1H-pyrazol-4-yl)(tetrahydro-2H-pyran-4-yl)methanone (220 mg, 1.13 mmol, 29.4% yield). [0365] 1H NMR (600 MHz, CDCl3) delta 7.87 (s, 1H), 7.87 (s, 1H), 4.03 (ddd, J=11.4, 4.1, 2.4 Hz, 2H), 3.92 (s, 3H), 3.49 (td, J=11.7, 2.3 Hz, 211), 3.06 (tt, J=11.3, 3.8 Hz, 1H), 1.86 (dtd, J=13.8, 11.7, 4.4 Hz, 2H), 1.72 (ddd, J=13.4, 3.7, 2.0 Hz, 2H)
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