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[ CAS No. 1239363-40-6 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 1239363-40-6
Chemical Structure| 1239363-40-6
Structure of 1239363-40-6 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 1239363-40-6 ]

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Product Details of [ 1239363-40-6 ]

CAS No. :1239363-40-6 MDL No. :MFCD22573364
Formula : C6H7IN2 Boiling Point : No data available
Linear Structure Formula :- InChI Key :JBWOMLVMUQFTFQ-UHFFFAOYSA-N
M.W : 234.04 Pubchem ID :57516618
Synonyms :

Calculated chemistry of [ 1239363-40-6 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 9
Num. arom. heavy atoms : 5
Fraction Csp3 : 0.5
Num. rotatable bonds : 1
Num. H-bond acceptors : 1.0
Num. H-bond donors : 0.0
Molar Refractivity : 43.71
TPSA : 17.82 ?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) : -6.78 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.05
Log Po/w (XLOGP3) : 1.34
Log Po/w (WLOGP) : 1.76
Log Po/w (MLOGP) : 1.68
Log Po/w (SILICOS-IT) : 1.96
Consensus Log Po/w : 1.76

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.48
Solubility : 0.774 mg/ml ; 0.00331 mol/l
Class : Soluble
Log S (Ali) : -1.32
Solubility : 11.3 mg/ml ; 0.0483 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.97
Solubility : 2.53 mg/ml ; 0.0108 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.95

Safety of [ 1239363-40-6 ]

Signal Word:Warning Class:
Precautionary Statements:P261-P305+P351+P338 UN#:
Hazard Statements:H302-H315-H319-H335 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 1239363-40-6 ]

* 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 [ 1239363-40-6 ]

[ 1239363-40-6 ] Synthesis Path-Downstream   1~1

  • 1
  • [ 61676-62-8 ]
  • [ 1239363-40-6 ]
  • [ 1151802-22-0 ]
YieldReaction ConditionsOperation in experiment
83% Step 2In a flask 1-cyclopropyl-4-iodo-1H-pyrazole (405 mg, 1.73 mmol) was dissolved in THF (8.0 mL) and the solution cooled to 0° C.Isopropylmagnesium chloride (2.0 M in THF, 1.04 mL, 2.08 mmol) was added dropwise and the mixture stirred at 0° C. for 45 min, after which 2-isopropoxy-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (0.53 mL, 2.60 mmol) was added and the mixture allowed to warm to room temperature over 1 h.The mixture was quenched with 50percent sat aqueous NH4Cl and extracted with EtOAc.The organic extract was washed with sat.NaCl, dried over MgSO4 and the solution was concentrated.The residue was purified by SiO2 chromatography (20-50percent EtOAc/heptane) to afford 405 mg (83percent) of 1-cyclopropyl-1H-pyrazole-4-boronic acid pinacol ester as a colorless viscous oil.
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