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[ CAS No. 136117-74-3 ] {[proInfo.proName]}

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Chemical Structure| 136117-74-3
Chemical Structure| 136117-74-3
Structure of 136117-74-3 * Storage: {[proInfo.prStorage]}

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Product Details of [ 136117-74-3 ]

CAS No. :136117-74-3 MDL No. :MFCD06739248
Formula : C8H6N2O Boiling Point : -
Linear Structure Formula :- InChI Key :NVRSZEFZHMVGRS-UHFFFAOYSA-N
M.W : 146.15 Pubchem ID :10997174
Synonyms :

Calculated chemistry of [ 136117-74-3 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 9
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 40.58
TPSA : 34.37 ?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) : -6.33 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.52
Log Po/w (XLOGP3) : 1.22
Log Po/w (WLOGP) : 1.15
Log Po/w (MLOGP) : 0.09
Log Po/w (SILICOS-IT) : 1.09
Consensus Log Po/w : 1.01

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.05
Solubility : 1.29 mg/ml ; 0.00883 mol/l
Class : Soluble
Log S (Ali) : -1.54
Solubility : 4.22 mg/ml ; 0.0289 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.01
Solubility : 1.42 mg/ml ; 0.00973 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.27

Safety of [ 136117-74-3 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P280 UN#:N/A
Hazard Statements:H302-H317 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 136117-74-3 ]

* 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 [ 136117-74-3 ]

[ 136117-74-3 ] Synthesis Path-Downstream   1~1

  • 1
  • [ 133427-07-3 ]
  • [ 136117-74-3 ]
YieldReaction ConditionsOperation in experiment
55% [0165] To a solution of methyl imidazo[l,2-a]pyridine-8-carboxylate (1.76 g, 10 mmol) in toluene was added DIBAL (IM/THF, 20 ml) at -78 C dropwise. The mixture was stirred at - 78 C for 1 h, quenched with MeOH (2 mL) and saturated NH4CI solution (50 mL) and warmed up to rt. The mixture was continued to stir at rt for 1 h and diluted with DCM (60 mL). The aqueous layer was extracted with DCM (60 mL) twice. The combined organic layer was dried over MgS04 and concentrate. The residue was purified on silica gel with 10 %MeOH/DCM to give imidazo[l,2-a] pyridine- 8-carbaldehyde (0.8g, 55%). LRMS (M+lf) m/z 147.1.
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