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[ CAS No. 122956-68-7 ] {[proInfo.proName]}

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Chemical Structure| 122956-68-7
Chemical Structure| 122956-68-7
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Product Details of [ 122956-68-7 ]

CAS No. :122956-68-7 MDL No. :MFCD00864793
Formula : C34H29ClN6O3 Boiling Point : -
Linear Structure Formula :- InChI Key :ODRYSCQFUGFOSU-UHFFFAOYSA-N
M.W : 605.09 Pubchem ID :129796
Synonyms :
UK-74505
Chemical Name :Ethyl 4-(2-chlorophenyl)-6-methyl-2-(4-(2-methyl-1H-imidazo[4,5-c]pyridin-1-yl)phenyl)-5-(pyridin-2-ylcarbamoyl)-1,4-dihydropyridine-3-carboxylate

Calculated chemistry of [ 122956-68-7 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 44
Num. arom. heavy atoms : 27
Fraction Csp3 : 0.15
Num. rotatable bonds : 9
Num. H-bond acceptors : 6.0
Num. H-bond donors : 2.0
Molar Refractivity : 174.11
TPSA : 111.03 Ų

Pharmacokinetics

GI absorption : Low
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : No
CYP3A4 inhibitor : Yes
Log Kp (skin permeation) : -6.04 cm/s

Lipophilicity

Log Po/w (iLOGP) : 3.75
Log Po/w (XLOGP3) : 5.56
Log Po/w (WLOGP) : 5.78
Log Po/w (MLOGP) : 2.83
Log Po/w (SILICOS-IT) : 5.41
Consensus Log Po/w : 4.67

Druglikeness

Lipinski : 1.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 2.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -6.95
Solubility : 0.0000672 mg/ml ; 0.000000111 mol/l
Class : Poorly soluble
Log S (Ali) : -7.65
Solubility : 0.0000135 mg/ml ; 0.0000000223 mol/l
Class : Poorly soluble
Log S (SILICOS-IT) : -11.6
Solubility : 0.0000000015 mg/ml ; 0.0 mol/l
Class : Insoluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 3.0
Synthetic accessibility : 4.98

Safety of [ 122956-68-7 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P280-P301+P312-P302+P352-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 122956-68-7 ]

* 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 [ 122956-68-7 ]

[ 122956-68-7 ] Synthesis Path-Downstream   1~10

  • 1
  • [ 89-98-5 ]
  • [ 60155-47-7 ]
  • [ 122957-08-8 ]
  • [ 122956-68-7 ]
YieldReaction ConditionsOperation in experiment
31% In ethanol for 8h; Heating;
  • 2
  • [ 54-96-6 ]
  • [ 122956-68-7 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 5 steps 1: 64 percent / 16 h / 100 °C 2: 46 percent / 30percent aq. H2O2, glacial AcOH / 144 h / 60 °C 3: 1.) K2CO3, 2.) Fe, glacial AcOH / 1.)DMF, 140 deg C, 16 h, 2.) 100 deg C, 30 min 4: 1.) Zn, 2.) 20percent aq. TFA / 1.) THF, reflux, 10 min, 2.) CH2Cl2, RT, 15 min 5: 31 percent / ethanol / 8 h / Heating
  • 3
  • [ 63604-59-1 ]
  • [ 122956-68-7 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 4 steps 1: 46 percent / 30percent aq. H2O2, glacial AcOH / 144 h / 60 °C 2: 1.) K2CO3, 2.) Fe, glacial AcOH / 1.)DMF, 140 deg C, 16 h, 2.) 100 deg C, 30 min 3: 1.) Zn, 2.) 20percent aq. TFA / 1.) THF, reflux, 10 min, 2.) CH2Cl2, RT, 15 min 4: 31 percent / ethanol / 8 h / Heating
  • 4
  • [ 13091-23-1 ]
  • [ 122956-68-7 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 5 steps 1: 87 percent / ethanol / 18 h / 20 °C 2: 98 percent / H2 / 10percent Pd/C / methanol; CH2Cl2 / 2 h / 20 °C / 1551.4 Torr 3: 81 percent / acetic acid / 2 h / 90 °C 4: 1.) Zn, 2.) 20percent aq. TFA / 1.) THF, reflux, 10 min, 2.) CH2Cl2, RT, 15 min 5: 31 percent / ethanol / 8 h / Heating
  • 5
  • [ 142161-57-7 ]
  • [ 122956-68-7 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 3 steps 1: 1.) K2CO3, 2.) Fe, glacial AcOH / 1.)DMF, 140 deg C, 16 h, 2.) 100 deg C, 30 min 2: 1.) Zn, 2.) 20percent aq. TFA / 1.) THF, reflux, 10 min, 2.) CH2Cl2, RT, 15 min 3: 31 percent / ethanol / 8 h / Heating
  • 6
  • [ 122957-34-0 ]
  • [ 122956-68-7 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 3 steps 1: 81 percent / acetic acid / 2 h / 90 °C 2: 1.) Zn, 2.) 20percent aq. TFA / 1.) THF, reflux, 10 min, 2.) CH2Cl2, RT, 15 min 3: 31 percent / ethanol / 8 h / Heating
  • 7
  • [ 122957-32-8 ]
  • [ 122956-68-7 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: 1.) Zn, 2.) 20percent aq. TFA / 1.) THF, reflux, 10 min, 2.) CH2Cl2, RT, 15 min 2: 31 percent / ethanol / 8 h / Heating
  • 8
  • [ 122957-33-9 ]
  • [ 122956-68-7 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 4 steps 1: 98 percent / H2 / 10percent Pd/C / methanol; CH2Cl2 / 2 h / 20 °C / 1551.4 Torr 2: 81 percent / acetic acid / 2 h / 90 °C 3: 1.) Zn, 2.) 20percent aq. TFA / 1.) THF, reflux, 10 min, 2.) CH2Cl2, RT, 15 min 4: 31 percent / ethanol / 8 h / Heating
  • 9
  • [ 873-74-5 ]
  • [ 122956-68-7 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 5 steps 1: 87 percent / ethanol / 18 h / 20 °C 2: 98 percent / H2 / 10percent Pd/C / methanol; CH2Cl2 / 2 h / 20 °C / 1551.4 Torr 3: 81 percent / acetic acid / 2 h / 90 °C 4: 1.) Zn, 2.) 20percent aq. TFA / 1.) THF, reflux, 10 min, 2.) CH2Cl2, RT, 15 min 5: 31 percent / ethanol / 8 h / Heating
  • 10
  • N-(pyridin-2-yl)-3-aminocrotonamide [ No CAS ]
  • [ 89-98-5 ]
  • [ 122957-08-8 ]
  • [ 122956-68-7 ]
YieldReaction ConditionsOperation in experiment
31% In ethanol 1 4-(2-Chlorophenyl)-1,4-dihydro-3-ethoxycarbonyl-6-methyl-2-[4-(2-methylimidazo[4,5-c]pyrid-1-yl)phenyl]-5-[N-(2-pyridyl)carbamoyl]pyridine EXAMPLE 1 4-(2-Chlorophenyl)-1,4-dihydro-3-ethoxycarbonyl-6-methyl-2-[4-(2-methylimidazo[4,5-c]pyrid-1-yl)phenyl]-5-[N-(2-pyridyl)carbamoyl]pyridine A mixture of ethyl 4'-(2-methylimidazo[4,5-c]pyrid-1-yl)benzoylacetate (475 mg, 1.47 mmol), N-(2-pyridyl)-3-aminocrotonamide (260 mg, 1.47 mmol) and 2-chlorobenzaldehyde (207 mg, 1.47 mmol) in absolute ethanol was heated under nitrogen at reflux for 8 hours. The solution was allowed to cool, and the solvent was removed under reduced pressure. The residue was purified by flash chromatography (gradient elution with 5% diethylamine/ethyl acetate and methanol) and the fractions containing the product were concentrated. The solid product was further purified by trituration with diethyl ether/ethyl acetate, followed by filtration and drying of the solid in vacuo to give the title compound (280 mg, 31%), m.p. 226°-228° C. Analysis %: Found: C,66.86; H,4.76; N,13.72. Calculated (for hemihydrate): C,66.50; H,4.92; N,13.68.
31% In ethanol 1 4-(2-Chlorophenyl)-1,4-dihydro-3-ethoxycarbonyl-6-methyl-2-[4-(2-methylimidazo[4,5-c]pyrid-1-yl)phenyl]-5-[N-(2-pyridyl)carbamoyl]pyridine EXAMPLE 1 4-(2-Chlorophenyl)-1,4-dihydro-3-ethoxycarbonyl-6-methyl-2-[4-(2-methylimidazo[4,5-c]pyrid-1-yl)phenyl]-5-[N-(2-pyridyl)carbamoyl]pyridine A mixture of ethyl 4--(2-methylimidazo[4,5-c]pyrid-1-yl)-benzoylacetate (475 mg, 1.47 mmol), N-(2-pyridyl)-3-aminocrotonamide (260 mg, 1.47 mmol) and 2-chlorobenzaldehyde (207 mg, 1.47 mmol) in absolute ethanol was heated under nitrogen at reflux for 8 hours. The solution was allowed to cool, and the solvent was removed under reduced pressure. The residue was, purified by flash chromatography (gradient elution with 5% diethylamine/ethyl acetate and methanol) and the fractions containing the product were concentrated. The solid product was further purified by trituration with diethyl ether/ethyl acetate, followed by filtration and drying of the solid in vacuo to give the title compound (280 mg, 31%), m.p. 226-228°C.
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