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[ CAS No. 52129-98-3 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
3d Animation Molecule Structure of 52129-98-3
Chemical Structure| 52129-98-3
Chemical Structure| 52129-98-3
Structure of 52129-98-3 * Storage: {[proInfo.prStorage]}
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Quality Control of [ 52129-98-3 ]

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Product Details of [ 52129-98-3 ]

CAS No. :52129-98-3 MDL No. :MFCD18970065
Formula : C10H9NO Boiling Point : -
Linear Structure Formula :- InChI Key :ICQBABYHFYWPRD-UHFFFAOYSA-N
M.W :159.18 Pubchem ID :10773246
Synonyms :

Calculated chemistry of [ 52129-98-3 ]

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.2
Num. rotatable bonds : 2
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 46.16
TPSA : 40.86 Ų

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) : -5.78 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.83
Log Po/w (XLOGP3) : 2.1
Log Po/w (WLOGP) : 2.15
Log Po/w (MLOGP) : 1.39
Log Po/w (SILICOS-IT) : 2.49
Consensus Log Po/w : 1.99

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.39
Solubility : 0.652 mg/ml ; 0.00409 mol/l
Class : Soluble
Log S (Ali) : -2.59
Solubility : 0.411 mg/ml ; 0.00258 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.21
Solubility : 0.0977 mg/ml ; 0.000614 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.32

Safety of [ 52129-98-3 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P264-P280-P302+P352-P305+P351+P338-P332+P313-P337+P313-P362 UN#:N/A
Hazard Statements:H315-H319 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 52129-98-3 ]

* 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 [ 52129-98-3 ]

[ 52129-98-3 ] Synthesis Path-Downstream   1~3

  • 1
  • [ 10342-83-3 ]
  • [ 557-21-1 ]
  • [ 52129-98-3 ]
YieldReaction ConditionsOperation in experiment
89% As described for the preparation of 4-cyanoacetophenone (Synth. Commun 1994, 887- 890), a mixture of 4-bromopropiophenone (5.65 g, 26.4 mmol), Zn(CN)2 (1.80 g, 15.3 mmol), and Pd(PPh3)4 (2.95 g, 2.6 mmol) was refluxed at 80 C in deoxygenated DMF (35 ml_, stored over 4 A molecular sieves, bubbled with Ar before use) for 18 h. The mixture was partitioned between toluene (100 ml_) and 2N NH4OH (100 ml_). The organic phase was extracted with 2N NH4OH (100 ml_), washed with saturated aqueous NaCI (2 x 100 ml_), dried, and evaporated. A 10 mmol scale reaction was done similarly and the crude products were combined. Flash chromatography (330 g silica, 6/1 petroleum ether - EtOAc) gave white solids (5.17 g, 89%).1 H NMR (CDCI3) delta ppm: 1.22 (t, 3H, J = 7.2 Hz), 3.00 (q, 2H, J = 7.3 Hz), 7.75 (d, 2H, J = 8.8 Hz), 8.03 (d, 2H, J = 8.4 Hz)13C NMR (CDCI3) delta ppm: 7.8, 32.1 , 116.1 , 117.9, 128.3, 132.4, 139.7, 199.2
89% tetrakis(triphenylphosphine) palladium(0); In N,N-dimethyl-formamide; at 80℃; for 18h;Heating / reflux; Step a) 4-Cyanopropiophenone 4-[5-methyl-2-(4-methyl-piperazin-1-yl)-thiazol-4-yl]benzoic acid As described for the preparation of 4-cyanoacetophenone (Synth. Commun 1994, 887-890), a mixture of 4-bromopropiophenone (5.65 g, 26.4 mmol), Zn(CN)2 (1.80 g, 15.3 mmol), and Pd(PPh3)4 (2.95 g, 2.6 mmol) was refluxed at 80 C. in deoxygenated DMF (35 mL, stored over 4 A molecular sieves, bubbled with Ar before use) for 18 h. The mixture was partitioned between toluene (100 mL) and 2N NH4OH (100 mL). The organic phase was extracted with 2N NH4OH (100 mL), washed with saturated aqueous NaCl (2*100 mL), dried, and concentrated in vacuo. A 10 mmol scale reaction was done similarly and the crude products were combined. Flash chromatography (330 g silica, 6/1 petroleum ether-EtOAc) afforded the desired compound as a white solid (5.17 g, 89%). 1H NMR (CDCl3) delta ppm: 1.22 (t, 3H, J=7.2 Hz), 3.00 (q, 2H, J=7.3 Hz), 7.75 (d, 2H, J=8.8 Hz), 8.03 (d, 2H, J=8.4 Hz) 13C NMR (CDCl3) delta ppm: 7.8, 32.1, 116.1, 117.9, 128.3, 132.4, 139.7, 199.2
  • 2
  • p-Cyan-α-methyl-epoxyzimtsaeure-methylester [ No CAS ]
  • [ 52129-98-3 ]
  • [ 58949-75-0 ]
  • 3
  • [ 557-21-1 ]
  • [ 10342-83-3 ]
  • [ 52129-98-3 ]
YieldReaction ConditionsOperation in experiment
89% tetrakis(triphenylphosphine) palladium(0); In N,N-dimethyl-formamide; at 80℃; for 18h; As described for the preparation of 4-cyanoacetophenone (Synth. Commun 1994, 887-890), a mixture of 4-bromopropiophenone (5.65 g, 26.4 mmol), Zn(CN)2 (1.80 g, 15.3 mmol), and Pd(PPh3)4 (2.95 g, 2.6 mmol) was refluxed at 80 0C in deoxygenated DMF (35 ml_, stored over 4 A molecular sieves, bubbled with Ar before use) for 18 h. The mixture was partitioned between toluene (100 ml.) and 2N NH4OH (100 ml_). The organic phase was extracted with 2N NH4OH (100 ml_), washed with saturated aqueous NaCI (2 x 100 ml_), dried, and evaporated. A 10 mmol scale reaction was done similarly and the crude products were combined. Flash chromatography (330 g silica, 6/1 petroleum ether - EtOAc) gave white solids (5.17 g, 89%).1 H NMR (CDCI3) delta ppm: 1.22 (t, 3H, J = 7.2 Hz), 3.00 (q, 2H, J = 7.3 Hz), 7.75 (d, 2H, J = 8.8 Hz), 8.03 (d, 2H, J = 8.4 Hz)13C NMR (CDCI3) delta ppm: 7.8, 32.1 , 116.1 , 1 17.9, 128.3, 132.4, 139.7, 199.2.
89% In N,N-dimethyl-formamide; at 80℃; for 18h; As described for the preparation of 4-cyanoacetophenone (Synth. Commun 1994, 887-890), a mixture of 4-bromopropiophenone (5.65 g, 26.4 mmol), Zn(CN)2 (1.80 g, 15.3 mmol), and Pd(PPh3)4 (2.95 g, 2.6 mmol) was refluxed at 80 0C in deoxygenated DMF (35 ml_, stored over 4 A molecular sieves, bubbled with Ar before use) for 18 h. The mixture was partitioned between toluene (100 ml.) and 2N NH4OH (100 ml_). The organic phase was extracted with 2N NH4OH (100 ml_), washed with saturated aqueous NaCI (2 x 100 ml_), dried, and evaporated. A 10 mmol scale reaction was done similarly and the crude products were combined. Flash chromatography (330 g silica, 6/1 petroleum ether - EtOAc) gave white solids (5.17 g, 89%).1 H NMR (CDCI3) delta ppm: 1.22 (t, 3H, J = 7.2 Hz), 3.00 (q, 2H, J = 7.3 Hz), 7.75 (d, 2H, J = 8.8 Hz), 8.03 (d, 2H, J = 8.4 Hz)13C NMR (CDCI3) delta ppm: 7.8, 32.1 , 116.1 , 1 17.9, 128.3, 132.4, 139.7, 199.2.
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