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[ CAS No. 113270-73-8 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 113270-73-8
Chemical Structure| 113270-73-8
Chemical Structure| 113270-73-8
Structure of 113270-73-8 * Storage: {[proInfo.prStorage]}
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Product Details of [ 113270-73-8 ]

CAS No. :113270-73-8 MDL No. :MFCD06657714
Formula : C12H8BrN3 Boiling Point : -
Linear Structure Formula :- InChI Key :DZMIYOZJDXXAIV-UHFFFAOYSA-N
M.W : 274.12 Pubchem ID :13227302
Synonyms :

Calculated chemistry of [ 113270-73-8 ]

Physicochemical Properties

Num. heavy atoms : 16
Num. arom. heavy atoms : 15
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 67.02
TPSA : 41.57 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : Yes
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : Yes
Log Kp (skin permeation) : -6.29 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.88
Log Po/w (XLOGP3) : 2.37
Log Po/w (WLOGP) : 3.39
Log Po/w (MLOGP) : 2.33
Log Po/w (SILICOS-IT) : 3.69
Consensus Log Po/w : 2.73

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.66
Solubility : 0.0599 mg/ml ; 0.000219 mol/l
Class : Soluble
Log S (Ali) : -2.88
Solubility : 0.358 mg/ml ; 0.00131 mol/l
Class : Soluble
Log S (SILICOS-IT) : -5.91
Solubility : 0.00034 mg/ml ; 0.00000124 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 1.92

Safety of [ 113270-73-8 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P280 UN#:N/A
Hazard Statements:H302-H315 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 113270-73-8 ]

* 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 [ 113270-73-8 ]

[ 113270-73-8 ] Synthesis Path-Downstream   1~3

  • 2
  • [ 113270-73-8 ]
  • [ 5720-07-0 ]
  • [ 930767-90-1 ]
YieldReaction ConditionsOperation in experiment
95% With potassium carbonate;tetrakis(triphenylphosphine) palladium(0); In diethyl ether; water; for 2.5h;Heating / reflux; 2-(4-Bromo-phenyl)-3H-imidazo[4,5-c]pyridine (Preparation 12A) (0.25 g, 0.912 mmol), 4-methoxyphenylborrhonic acid (0.20 g, 1.32 mmol), tetrakis(triphenylphosphine)palladium (0) and potassium carbonate (0.126 g, 2.32 mmol) in ethanol/water (13 mL/1.5 mL) were refluxed for 2.5h. The mixture was diluted with ethanol (20 mL) and water (20 mL), filtered (Celite) and concentrated. The residue was triturated with saturated aq. NaHCO3 (20 mL), water and ether (50 mL) to give 0.26 g (95%) of 2-(4'- methoxy-biphenyl-4-yl)-3H-imidazo[4,5-c]pyridine as a light pink-tan tietated solid which had: mp > 2600C; NMR (DMSO-d6) delta 8.90 (s, 1 H), 8.26 (d, J = 5.4 Hz, ,1 H), 8.22 (d, J = 8.7 Hz, 2H), 7.81 (d, J = 8.7 Hz, 2H), 7.70 (d, J = 9.1 Hz, 2H), 7.55 (d, J = 5.4 Hz, 1 H), 7.02 (J = 8.7 Hz, 2H), 3.77 (S, 3H).
  • 3
  • [ 113270-73-8 ]
  • [ 33513-42-7 ]
  • [ 89075-48-9 ]
YieldReaction ConditionsOperation in experiment
45% With palladium diacetate; 4,5-bis(diphenylphosphino)-9,9-dimethylxanthene; trichlorophosphate; at 140℃; for 48.0h;Inert atmosphere; Subsequently, to the mixture of 2-(4-bromophenyl)-3/-/-imidazo[4,5-c]pyridine (0.500 g, 1.0 eq.), palladium(ll) acetate (5 mol%) and xantphos (10 mol%) in dimethylformamide (5 ml_, 10 V) was added phosphoryl chloride (0.342 ml_, 2.0 eq.) at room temperature under inert atmosphere. The reaction mixture was heated to 140C and stirred for 48h. Then it was cooled to room temperature and was poured into saturated solution of sodium bicarbonate. The product was extracted with diethyl ether (4 x 20 ml_). The combined organic layers were dried over anhydrous sodium sulfate and concentrated under reduced pressure. The crude product was purified by column chromatography to obtain 4-(3/-/-imidazo[4,5- c]pyridin-2-yl)benzonitrile 3k as solid (180 mg, 45%). 1H NMR (400 MHz, DMSO-d6) d ppm: 13.69 (brs, 1H), 9.02 (s, 1 H), 8.40 (dd, ^=6.8Hz, J2=2Hz, 2H), 8.34 (d, J=5.6Hz, 1H), 8.07 (dd, ^=6.8Hz, J2=2Hz, 2H), 7.67 (d, J=5.6 Hz, 1 H). ES + MS m/z: 221.19 (M+1).
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