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[ CAS No. 938066-17-2 ] {[proInfo.proName]}

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Chemical Structure| 938066-17-2
Chemical Structure| 938066-17-2
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Product Details of [ 938066-17-2 ]

CAS No. :938066-17-2 MDL No. :MFCD19689194
Formula : C8H11IN2O Boiling Point : -
Linear Structure Formula :- InChI Key :XOMUJCQTYLHICW-UHFFFAOYSA-N
M.W : 278.09 Pubchem ID :16216709
Synonyms :

Calculated chemistry of [ 938066-17-2 ]

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 5
Fraction Csp3 : 0.62
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 54.4
TPSA : 27.05 Ų

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) : -6.82 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.2
Log Po/w (XLOGP3) : 1.65
Log Po/w (WLOGP) : 1.86
Log Po/w (MLOGP) : 1.82
Log Po/w (SILICOS-IT) : 2.02
Consensus Log Po/w : 1.91

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.85
Solubility : 0.396 mg/ml ; 0.00143 mol/l
Class : Soluble
Log S (Ali) : -1.83
Solubility : 4.1 mg/ml ; 0.0147 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.26
Solubility : 1.54 mg/ml ; 0.00555 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 3.11

Safety of [ 938066-17-2 ]

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

Application In Synthesis of [ 938066-17-2 ]

* 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.

  • Upstream synthesis route of [ 938066-17-2 ]
  • Downstream synthetic route of [ 938066-17-2 ]

[ 938066-17-2 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 110-87-2 ]
  • [ 3469-69-0 ]
  • [ 938066-17-2 ]
YieldReaction ConditionsOperation in experiment
93% With toluene-4-sulfonic acid In dichloromethane at 20℃; for 2 h; To a stirred solution of 4-iodopyrazole (5.0 g, 25.8 mmol) in dichloromethane (10 mL) was added TsOH H2O (0.5 g, 2.9 mmol) and 3,4-dihydro-2h-pyran (4.5 g, 53.5 mmol).
The resulting mixture was stirred at room temperature for 2 h.
The reaction mixture was concentrated in vacuo.
The residue was purified by silica gel column eluted ethyl acetate/petroleum ether (1:3) to afford desired product 4-iodo-1-tetrahydropyran-2-yl-pyrazole (7 g, 93percent yield) as a colorless oil. LCMS (ESI): [M-84+H]+=195.1.
80% With toluene-4-sulfonic acid In ethyl acetate at 90℃; for 1 h; General procedure: A suspension of 6-chloro-9H-purine (or 4-iodo-1H-pyrazole) (13mmol) and 4-methylbenzenesulfonic acid (0.12g, 0.65mmol) in EtOAc (25ml) was treated with 3,4-dihydro-2H-pyran (3.54ml, 39mmol). The mixture was heated at 90°C and the solid slowly dissolved over 1h. The flask was removed from the oil bath and the cloudy yellow solution was filtered and concentrated under vacuum. The pale yellow residue was purified by flash chromatography to give title compound.
Reference: [1] European Journal of Inorganic Chemistry, 2017, vol. 2017, # 2, p. 446 - 453
[2] Patent: US2018/282328, 2018, A1, . Location in patent: Paragraph 1171; 1172
[3] Journal of Organic Chemistry, 2007, vol. 72, # 9, p. 3589 - 3591
[4] European Journal of Medicinal Chemistry, 2014, vol. 73, p. 167 - 176
[5] Zeitschrift fur Naturforschung - Section B Journal of Chemical Sciences, 2014, vol. 69, # 1, p. 83 - 97
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