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Chemical Structure| 766-36-9 Chemical Structure| 766-36-9

Structure of 766-36-9

Chemical Structure| 766-36-9

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CAS No.: 766-36-9

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Product Details of [ 766-36-9 ]

CAS No. :766-36-9
Formula : C7H11NO
M.W : 125.17
SMILES Code : O=C1NCC(C)=C1CC
MDL No. :MFCD00173861
InChI Key :YCTNTSVMJWIYTQ-UHFFFAOYSA-N
Pubchem ID :854146

Safety of [ 766-36-9 ]

GHS Pictogram:
Signal Word:Warning
Hazard Statements:H302-H315-H319-H332-H335
Precautionary Statements:P261-P280-P305+P351+P338

Computational Chemistry of [ 766-36-9 ] Show Less

Physicochemical Properties

Num. heavy atoms 9
Num. arom. heavy atoms 0
Fraction Csp3 0.57
Num. rotatable bonds 1
Num. H-bond acceptors 1.0
Num. H-bond donors 1.0
Molar Refractivity 40.09
TPSA ?

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

29.1 ?2

Lipophilicity

Log Po/w (iLOGP)?

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

1.68
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

0.37
Log Po/w (WLOGP)?

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

0.46
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.

0.72
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

1.65
Consensus Log Po/w?

Consensus Log Po/w: Average of all five predictions

0.98

Water Solubility

Log S (ESOL):?

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

-0.78
Solubility 20.6 mg/ml ; 0.165 mol/l
Class?

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

Very soluble
Log S (Ali)?

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

-0.55
Solubility 35.6 mg/ml ; 0.284 mol/l
Class?

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

Very 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

-2.04
Solubility 1.15 mg/ml ; 0.0092 mol/l
Class?

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

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

 No
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

 No
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

 No
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

 No
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.

-6.8 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

 1.0
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

0.0 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<1.0
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)

 2.13

Application In Synthesis of [ 766-36-9 ]

* 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 [ 766-36-9 ]

[ 766-36-9 ] Synthesis Path-Downstream   1~31

  • 1
  • [ 766-36-9 ]
  • [ 1431-20-5 ]
  • [ 13129-08-3 ]
  • 2
  • [ 766-36-9 ]
  • [ 925-90-6 ]
  • [ 109-94-4 ]
  • 3-[5-(4-ethyl-3-methyl-5-oxo-1,5-dihydro-pyrrol-2-ylidenemethyl)-2,4-dimethyl-pyrrol-3-yl]-propionic acid [ No CAS ]
  • 3
  • [ 408338-28-3 ]
  • [ 766-36-9 ]
  • 6
  • [ 32928-30-6 ]
  • [ 766-45-0 ]
  • [ 766-36-9 ]
  • 7
  • [ 766-36-9 ]
  • [ 53751-01-2 ]
  • 3-(2-Carboxy-ethyl)-5-[4-ethyl-3-methyl-5-oxo-1,5-dihydro-pyrrol-(2E)-ylidenemethyl]-4-methyl-1H-pyrrole-2-carboxylic acid tert-butyl ester [ No CAS ]
  • 8
  • [ 766-36-9 ]
  • [ 115976-53-9 ]
  • [ 115976-55-1 ]
  • 10
  • Acetic acid 1-acetyl-4-ethyl-3-methyl-5-oxo-pyrrolidin-3-yl ester [ No CAS ]
  • [ 766-36-9 ]
  • 11
  • [ 766-36-9 ]
  • [ 100370-73-8 ]
  • [ 226223-26-3 ]
  • 15
  • [ 110-86-1 ]
  • [ 32928-30-6 ]
  • [ 7732-18-5 ]
  • [ 7722-84-1 ]
  • [ 766-45-0 ]
  • [ 766-36-9 ]
  • 16
  • [ 766-36-9 ]
  • [ 1943-82-4 ]
  • [ 247098-18-6 ]
YieldReaction ConditionsOperation in experiment
97% In toluene; at 120 - 130℃; for 2h;Industrial scale; Add 12kg of toluene to the 50L glass reactor.5.0 kg of compound A, 7.06 kg of compound B; start stirring and heating,The temperature was raised to 120-130 ° C for refluxing for 2 hours; the sample was sent to HPLC for control;At the end of the reaction, cool down to 20-25 ° C,Filtration; the filter cake was vacuum dried to obtain 9.25 kg of solid intermediate 1,The HPLC purity was >99percent and the molar yield was 85percent.The filtrate is directly applied to the next batch of addition I reaction.Repeat the above operation,10.33 kg of Intermediate 1 was obtained with HPLC purity >99percent and molar yield of 97percent.
90% In n-heptane; at 70 - 100℃; for 7h; Compound A is added in a reaction vessel at a mass ratio of 1:6:3-Ethyl-4-methyl-2-pyrrolinone and n-heptane,The mixture was heated to 70°C to dissolve all the solids, and the temperature was controlled at 90-100°C. Compound B: phenylethyl isocyanate was slowly added dropwise with a molar ratio of Compound B to Compound A of 1.5:1, at which temperature the reaction 7 hour,In the HPLC system, the content of compound A was less than 5.0percent. The heating was stopped, and the temperature was lowered to 15° C. with stirring. The second step:Methyl tert-butyl ether and n-heptane were added dropwise to the mixture, and the mixture was stirred at this temperature for 5 hours. The mixture was filtered and the filter cake was mixed with n-heptane:methyl tert-butyl ether ( The mass ratio of 1:1) was washed twice. Each time the amount of compound A was 1 times the mass, and the compound C was dried under vacuum at 45°C.The yield was 90.0percent or more, and the HPLC purity of compound C was greater than 99.5percent.
In toluene; for 4h;Heating / reflux; Example 2Preparation of 4-[2-(3-Ethyl-4-methyl-2-carbonyl pyrrolidine amido) ethyl ] benzene sulfonamide (IV)3-Ethyl-4-methyl-2,5-dihydro-lH- pyrrole-2-one (II) (1.0 Kg) and beta-phenylethyl isocyanate (1.488 Kg) were mixed in anhydrous toluene (4.0 L) and refluxed for 4 hrs. The toluene was distilled off and hexane (8.0 L) was added to the reaction mixture at 5O0C. The product precipitated is cooled to 0 to 5 C to obtain the solid compound viz. 4-[2-(3-Ethyl-4-methyl-2-carbonyl pyrrolidine amido) ethyl] benzene (2.17 Kg). It was filtered washed with 2.0 L of hexane.To a cooled (15 to 25 C) solution of chlorosulfonic acid (2.8 L), 4-[2-(3-Ethyl-4- methyl-2-carbonyl pyrrolidine amido) ethyl] benzene (2.0 Kg) was added in small portions over a period of 2 to 3 hrs. Further it was stirred for 30 min at this temperature and then temperature was gradually raised to 30 to 350C. The reaction mass is stirred further for 2 hrs. The reaction mixture was then quenched into ice- water and stirred for 1 hr and filtered to obtain the product 4-[2-(3-Ethyl-4-methyl-2- carbonyl pyrrolidine amido) ethyl] benzene sulfonyl chloride (2.0 kg). To a cooled (15 to 200C) solution of diluted ammonia (1.4 L) 4-[2-(3-Ethyl-4-methyl-2-carbonyl pyrrolidine amido) ethyl] benzene sulfonyl chloride was added in small portion over 1 to 2 hrs. The reaction mixture was then heated to 7O0C for 2 hrs when ammonolysis is complete. The product converted is then stirred for 1 hr at R.T. and filtered and dried at 90. to 100 C to obtain crude 4-[2-(3-Ethyl-4-methyl-2-carbonyl pyrrolidine amido) ethyl] benzene sulfonamide (2.2 Kg) having HPLC purity in the range of 82 to 88percent. The crude compound 4-[2-(3-Ethyl-4-methyl-2-carbonyl pyrrolidine amido) ethyl] benzene sulfonamide (2.2 Kg) is then purified from mixture of organic solvents chosen from Methanol, Acetone toluene.
  • 17
  • [ 1003-29-8 ]
  • [ 766-36-9 ]
  • (Z)-5-((1H-pyrrol-2-yl)methylene)-3-ethyl-4-methyl-1H-pyrrol-2(5H)-one [ No CAS ]
  • 18
  • [ 1192-58-1 ]
  • [ 766-36-9 ]
  • 3-ethyl-4-methyl-5-(1-methylpyrrol-2-ylmethylidene)-3-pyrrolin-2-one [ No CAS ]
  • 19
  • 4-acetylamino-2-ethyl-3-hydroxy-3-methyl-butyric acid ethyl ester [ No CAS ]
  • [ 766-36-9 ]
  • 20
  • [ 32928-30-6 ]
  • [ 766-36-9 ]
  • 21
  • [ 766-36-9 ]
  • [ 936016-19-2 ]
  • [ 936016-23-8 ]
  • 22
  • [ 910032-52-9 ]
  • [ 766-36-9 ]
  • 23
  • [ 766-36-9 ]
  • 3-ethyl-1,4-dimethyl-5-(1-methylpyrrol-2-ylmethylidene)-3-pyrrolin-2-one [ No CAS ]
  • 24
  • [ 766-36-9 ]
  • 4-ethyl-3-methyl-2-[(2H-pyrrol-2-ylidene)methyl]-5-methoxy-1H-pyrrole [ No CAS ]
  • 25
  • [ 766-36-9 ]
  • 1,3-dimethyl-4-ethyl-2-[(2H-pyrrol-2-ylidene)methyl]-5-methoxy-1H-pyrrole [ No CAS ]
  • 28
  • [ 766-36-9 ]
  • trans-hydroxyglimepiride [ No CAS ]
  • 29
  • [ 766-36-9 ]
  • cis-hydroxyglimepiride [ No CAS ]
  • 30
  • [ 766-36-9 ]
  • [ 599174-28-4 ]
 

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