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Chemical Structure| 57834-33-0 Chemical Structure| 57834-33-0
Chemical Structure| 57834-33-0

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CAS No.: 57834-33-0

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Product Details of [ 57834-33-0 ]

CAS No. :57834-33-0
Formula : C17H18N2O2
M.W : 282.34
SMILES Code : O=C(OCC)C1=CC=C(/N=C/N(C)C2=CC=CC=C2)C=C1
MDL No. :MFCD09263624
InChI Key :GNGYPJUKIKDJQT-UHFFFAOYSA-N
Pubchem ID :93817

Safety of [ 57834-33-0 ]

GHS Pictogram:
Signal Word:Warning
Hazard Statements:H302-H315-H319-H335
Precautionary Statements:P261-P305+P351+P338

Calculated chemistry of [ 57834-33-0 ] Show Less

Physicochemical Properties

Num. heavy atoms 21
Num. arom. heavy atoms 12
Fraction Csp3 0.18
Num. rotatable bonds 6
Num. H-bond acceptors 3.0
Num. H-bond donors 0.0
Molar Refractivity 85.47
TPSA ?

Topological Polar Surface Area: Calculated from
Ertl P. et al. 2000 J. Med. Chem.

41.9 ?2

Lipophilicity

Log Po/w (iLOGP)?

iLOGP: in-house physics-based method implemented from
Daina A et al. 2014 J. Chem. Inf. Model.

3.31
Log Po/w (XLOGP3)?

XLOGP3: Atomistic and knowledge-based method calculated by
XLOGP program, version 3.2.2, courtesy of CCBG, Shanghai Institute of Organic Chemistry

3.35
Log Po/w (WLOGP)?

WLOGP: Atomistic method implemented from
Wildman SA and Crippen GM. 1999 J. Chem. Inf. Model.

3.66
Log Po/w (MLOGP)?

MLOGP: Topological method implemented from
Moriguchi I. et al. 1992 Chem. Pharm. Bull.
Moriguchi I. et al. 1994 Chem. Pharm. Bull.
Lipinski PA. et al. 2001 Adv. Drug. Deliv. Rev.

3.7
Log Po/w (SILICOS-IT)?

SILICOS-IT: Hybrid fragmental/topological method calculated by
FILTER-IT program, version 1.0.2, courtesy of SILICOS-IT, http://www.silicos-it.com

3.3
Consensus Log Po/w?

Consensus Log Po/w: Average of all five predictions

3.46

Water Solubility

Log S (ESOL):?

ESOL: Topological method implemented from
Delaney JS. 2004 J. Chem. Inf. Model.

-3.73
Solubility 0.0528 mg/ml ; 0.000187 mol/l
Class?

Solubility class: Log S scale
Insoluble < -10 < Poorly < -6 < Moderately < -4 < Soluble < -2 Very < 0 < Highly

Soluble
Log S (Ali)?

Ali: Topological method implemented from
Ali J. et al. 2012 J. Chem. Inf. Model.

-3.91
Solubility 0.0349 mg/ml ; 0.000124 mol/l
Class?

Solubility class: Log S scale
Insoluble < -10 < Poorly < -6 < Moderately < -4 < Soluble < -2 Very < 0 < Highly

Soluble
Log S (SILICOS-IT)?

SILICOS-IT: Fragmental method calculated by
FILTER-IT program, version 1.0.2, courtesy of SILICOS-IT, http://www.silicos-it.com

-5.21
Solubility 0.00174 mg/ml ; 0.00000618 mol/l
Class?

Solubility class: Log S scale
Insoluble < -10 < Poorly < -6 < Moderately < -4 < Soluble < -2 Very < 0 < Highly

Moderately soluble

Pharmacokinetics

GI absorption?

Gatrointestinal absorption: according to the white of the BOILED-Egg

 High
BBB permeant?

BBB permeation: according to the yolk of the BOILED-Egg

 Yes
P-gp substrate?

P-glycoprotein substrate: SVM model built on 1033 molecules (training set)
and tested on 415 molecules (test set)
10-fold CV: ACC=0.72 / AUC=0.77
External: ACC=0.88 / AUC=0.94

 No
CYP1A2 inhibitor?

Cytochrome P450 1A2 inhibitor: SVM model built on 9145 molecules (training set)
and tested on 3000 molecules (test set)
10-fold CV: ACC=0.83 / AUC=0.90
External: ACC=0.84 / AUC=0.91

 Yes
CYP2C19 inhibitor?

Cytochrome P450 2C19 inhibitor: SVM model built on 9272 molecules (training set)
and tested on 3000 molecules (test set)
10-fold CV: ACC=0.80 / AUC=0.86
External: ACC=0.80 / AUC=0.87

 Yes
CYP2C9 inhibitor?

Cytochrome P450 2C9 inhibitor: SVM model built on 5940 molecules (training set)
and tested on 2075 molecules (test set)
10-fold CV: ACC=0.78 / AUC=0.85
External: ACC=0.71 / AUC=0.81

 Yes
CYP2D6 inhibitor?

Cytochrome P450 2D6 inhibitor: SVM model built on 3664 molecules (training set)
and tested on 1068 molecules (test set)
10-fold CV: ACC=0.79 / AUC=0.85
External: ACC=0.81 / AUC=0.87

 No
CYP3A4 inhibitor?

Cytochrome P450 3A4 inhibitor: SVM model built on 7518 molecules (training set)
and tested on 2579 molecules (test set)
10-fold CV: ACC=0.77 / AUC=0.85
External: ACC=0.78 / AUC=0.86

 No
Log Kp (skin permeation)?

Skin permeation: QSPR model implemented from
Potts RO and Guy RH. 1992 Pharm. Res.

-5.64 cm/s

Druglikeness

Lipinski?

Lipinski (Pfizer) filter: implemented from
Lipinski CA. et al. 2001 Adv. Drug Deliv. Rev.
MW ≤ 500
MLOGP ≤ 4.15
N or O ≤ 10
NH or OH ≤ 5

 0.0
Ghose?

Ghose filter: implemented from
Ghose AK. et al. 1999 J. Comb. Chem.
160 ≤ MW ≤ 480
-0.4 ≤ WLOGP ≤ 5.6
40 ≤ MR ≤ 130
20 ≤ atoms ≤ 70

 None
Veber?

Veber (GSK) filter: implemented from
Veber DF. et al. 2002 J. Med. Chem.
Rotatable bonds ≤ 10
TPSA ≤ 140

 0.0
Egan?

Egan (Pharmacia) filter: implemented from
Egan WJ. et al. 2000 J. Med. Chem.
WLOGP ≤ 5.88
TPSA ≤ 131.6

 0.0
Muegge?

Muegge (Bayer) filter: implemented from
Muegge I. et al. 2001 J. Med. Chem.
200 ≤ MW ≤ 600
-2 ≤ XLOGP ≤ 5
TPSA ≤ 150
Num. rings ≤ 7
Num. carbon > 4
Num. heteroatoms > 1
Num. rotatable bonds ≤ 15
H-bond acc. ≤ 10
H-bond don. ≤ 5

 0.0
Bioavailability Score?

Abbott Bioavailability Score: Probability of F > 10% in rat
implemented from
Martin YC. 2005 J. Med. Chem.

0.55

Medicinal Chemistry

PAINS?

Pan Assay Interference Structures: implemented from
Baell JB. & Holloway GA. 2010 J. Med. Chem.

0.0 alert
Brenk?

Structural Alert: implemented from
Brenk R. et al. 2008 ChemMedChem

2.0 alert: heavy_metal
Leadlikeness?

Leadlikeness: implemented from
Teague SJ. 1999 Angew. Chem. Int. Ed.
250 ≤ MW ≤ 350
XLOGP ≤ 3.5
Num. rotatable bonds ≤ 7

 No; 1 violation:MW<0.0
Synthetic accessibility?

Synthetic accessibility score: from 1 (very easy) to 10 (very difficult)
based on 1024 fragmental contributions (FP2) modulated by size and complexity penaties,
trained on 12'782'590 molecules and tested on 40 external molecules (r2 = 0.94)

 2.65

Application In Synthesis of [ 57834-33-0 ]

* 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 [ 57834-33-0 ]

[ 57834-33-0 ] Synthesis Path-Downstream   1~8

  • 3
  • [ 5100-21-0 ]
  • [ 100-61-8 ]
  • [ 57834-33-0 ]
YieldReaction ConditionsOperation in experiment
98% at 100℃; for 15h; (4) 50.0 kg of NE obtained in step (3) was drawn into a reaction kettle, and 25.1 kg of N-methylaniline was drawn in and the temperature was raised to 100 ± 2 C for 15 h.After completion of the incubation, ethanol and N-methylaniline were distilled off under reduced pressure to obtain 62.6 kg of N- (4-ethoxycarbonylphenyl) -N'-methyl-N'-phenylformamidine. The yield was 99.0% (HPLC) 98.0%.The overall yield in four steps was 73.7%.
  • 4
  • [ 62-23-7 ]
  • [ 57834-33-0 ]
  • 5
  • [ 122-51-0 ]
  • [ 94-09-7 ]
  • [ 100-61-8 ]
  • [ 57834-33-0 ]
YieldReaction ConditionsOperation in experiment
95.7% With aluminum oxide; at 50 - 60℃; for 2h; A mixture of 165 g (1 mol) of ethyl p-aminobenzoate, 112.35 g (1.05 mol) of N-methylaniline, 159 g (1.5 mol) of trimethyl orthoformate and 10.2 g (0.1 mol) of a specific surface area of 137 m2 / g Gamma-type activated alumina into the 500ml reaction flask,Stirring and heating to 50 ~ 60 , incubation reaction 2h. Open the vacuum pump, and gradually increase the vacuum, vacuum distillation of the resulting methanol, to no methanol distillation.The reaction solution was filtered while hot, the recovered active alumina was repeatedly used and the mother liquor was distilled under reduced pressure to give a pale yellow viscous liquid N- (4-ethoxycarbonylphenyl) -N'-methyl-N'-phenyl Formamidine 270 g, yield 95.7%, purity 99.5%.
  • 6
  • [ 64-18-6 ]
  • [ 94-09-7 ]
  • [ 100-61-8 ]
  • [ 57834-33-0 ]
YieldReaction ConditionsOperation in experiment
93% 165 g (1 mol) of ethyl p-aminobenzoate, 117.7 g (1.1 mol) of N-methylaniline, 10 g of p-toluenesulfonic acid,200mL with toluene toluene added to the 1000mL reaction flask, stirred and warmed to 50-60 C, 2h dropwise 59.53g (1.1mol) formic acid(Content of 85%),Heating to reflux reaction, continue to separate the generated water, the reaction of about 5h to stop water when there is no water. The reaction solution was distilled off with atmospheric toluene recovery agent, toluene was recovered, the remaining vacuum distillation reaction solution,A pale yellow viscous liquid N- (4-ethoxycarbonylphenyl) -N'-methyl-N'-phenyl formamidine 262g, yield 93%, purity 99.4%.
  • 7
  • [ 94-09-7 ]
  • [ 100-61-8 ]
  • [ 149-73-5 ]
  • [ 57834-33-0 ]
YieldReaction ConditionsOperation in experiment
98% With acetic acid; In Petroleum ether; at 50 - 65℃; for 2.25h;Green chemistry;Catalytic behavior; 1) Accurately weigh 16.5 g of ethyl p-aminobenzoate, 16.5 g of trimethyl orthoformate, 16.8 g of N-methylaniline into a 150 mL three-necked flask, and add 60 mL of petroleum ether to a three-necked flask and place it in magnetic stirring. A dropping funnel, a water separator and a thermometer were placed on the three-necked flask, and the outer wall of the water separator was pre-passed with a freezing liquid of -5 C. A three-necked flask was placed in a magnetic stirrer. 2) Stir and raise the temperature to a temperature of 50 C in a three-necked flask .9 g of glacial acetic acid was added dropwise to the reaction vessel within 15 min, and the reaction was kept for 0.6 h; The temperature was raised to 50 C, the reaction was 0.8 h; the temperature was further raised to 65 C, and the reaction was 0.6 h; The liquid in the lower layer of the water separator is continuously separated, and the reflux is stopped at the upper end of the water separator. 3) The reaction mixture was desolvated under a vacuum, then added 60 mL of toluene, cooled to 40 C; 4) Washing 3 times with hydrochloric acid aqueous solution of pH=2, using 50 mL of hydrochloric acid aqueous solution each time, washing for 8 min each time; then washing with 0.6 mol/L sodium bicarbonate aqueous solution 30 mL, adjusting pH to 8; finally washing 3 times with distilled water Every time you use40 mL of distilled water. 5) The organic layer after the water washing treatment was transferred to a rotary steaming flask for vacuum distillation, and the temperature of the vacuum distillation was controlled at about 125 C, and the product was purified by distillation under reduced pressure, the yield was 98%, and the chroma value was 26 Hazen.
  • 8
  • [ 93-61-8 ]
  • [ 94-09-7 ]
  • [ 57834-33-0 ]
YieldReaction ConditionsOperation in experiment
99.4% With thionyl chloride; In toluene; at 20℃; for 19.5h; General procedure: 33.8 g (0.25 mol) of N-methylformylaniline, 12.5 g of toluene, and 1.65 g (0.01 mol) of ethyl paraaminobenzoate were added to the reaction device. After stirring and dissolving, 29.8 g of sulfoxide was added dropwise. (0.25 mol), after stirring (about 70 min), continue stirring for 20 min.Then add 225g of toluene, and then add 39.6g (0.24mol) of ethyl p-aminobenzoate step by step. After the addition (about 90min), stir at room temperature for 18h.The material was orange-yellow, and the purity of UV-1 was 93.0% by sampling (HPLC, the same below). The material liquid was heated to 55 ± 1 C and kept for 7 hours. The material liquid was yellow. The purity of UV-1 was 97.3%. Continue heating the material liquid to 90 ± 1 , stop heating, and recover sulfoxide. Cool the recovered sulfoxide to 35 ± 1 , neutralize it with 10wt% sodium carbonate aqueous solution to pH = 6, and control the temperature below 35 . After neutralization, let it stand and separate layers, and layer Desolvation of the organic layer,68.3 g of ultraviolet absorber UV-1 is obtained,The yield was 96.7% and the purity was 99.6%.
 

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