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[ CAS No. 1206641-31-7 ] {[proInfo.proName]}

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Chemical Structure| 1206641-31-7
Chemical Structure| 1206641-31-7
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Product Details of [ 1206641-31-7 ]

CAS No. :1206641-31-7 MDL No. :MFCD18383917
Formula : C16H20BNO2 Boiling Point : No data available
Linear Structure Formula :- InChI Key :LQTZQARAJYGKBH-UHFFFAOYSA-N
M.W : 269.15 Pubchem ID :53423523
Synonyms :

Calculated chemistry of [ 1206641-31-7 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 20
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.56
Num. rotatable bonds : 2
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 79.82
TPSA : 42.25 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : Yes
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : Yes
Log Kp (skin permeation) : -5.88 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 2.91
Log Po/w (WLOGP) : 2.48
Log Po/w (MLOGP) : 1.81
Log Po/w (SILICOS-IT) : 2.82
Consensus Log Po/w : 2.0

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.43
Solubility : 0.0995 mg/ml ; 0.00037 mol/l
Class : Soluble
Log S (Ali) : -3.46
Solubility : 0.0937 mg/ml ; 0.000348 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.9
Solubility : 0.00337 mg/ml ; 0.0000125 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 2.87

Safety of [ 1206641-31-7 ]

Signal Word:Warning Class:
Precautionary Statements:P280-P305+P351+P338 UN#:
Hazard Statements:H302 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 1206641-31-7 ]

* 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 [ 1206641-31-7 ]

[ 1206641-31-7 ] Synthesis Path-Downstream   1~2

  • 1
  • [ 1206641-31-7 ]
  • [ 21168-41-2 ]
  • C22H17ClN2O2 [ No CAS ]
  • 2
  • [ 1060812-84-1 ]
  • [ 1206641-31-7 ]
  • 1-(4-pyrazolo[1,5-a]pyridin-5-ylphenyl)cyclopropanecarbonitrile [ No CAS ]
YieldReaction ConditionsOperation in experiment
76% With potassium phosphate; bis[tris( 1,1-dimethylethyl)phosphine]-palladium; In 1,4-dioxane; water; at 80℃; for 16.0h; A mixture of 5-bromopyrazolo[1,5-alpyridine (0.15 g, 761.30 pmol), 1-[4-(4,4,5,5- tetramethyl- 1,3 ,2-dioxaborolan-2-yl)phenyllcyclopropanecarbonitrile (245.88 mg, 913.56 jimol), Pd(t-Bu3P)2 (58.36 mg, 114.19 pmol) and K3P04 (323.20 mg, 1.52 mmol) in dioxane (2 mL) and H20 (0.2 mL) was stirred at 80 °C for 16 hours. The crude product was cooled to r.t., dilutedwith H20 (10 mL), extracted with EtOAc (30 mL x 2). The combined organic phase was washed with brine (10 mL), dried over Na2504, filtered and concentrated to give the crude product. The crude product was purified by silica gel column (PE: EtOAc = 10:1 to 5:1 to 1:1) to give 1 -(4- pyrazolo[1,5-alpyridin-5-ylphenyl)cyclopropanecarbonitrile (150 mg, 76percent yield) as a solid. ?H NMR (400 MHz, CDC13) 011 8.53 (d, 1H), 7.99 (d, 1H), 7.72 (d, 1H), 7.64 (d, 2H), 7.41 (d, 2H),7.00 (dd, 1H), 6.58 (d, 1H), 1.83 - 1.78 (m, 2H), 1.50 - 1.46 (m, 2H).
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