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Chemical Structure| 126764-17-8 Chemical Structure| 126764-17-8
Chemical Structure| 126764-17-8

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CAS No.: 126764-17-8

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Product Details of [ 126764-17-8 ]

CAS No. :126764-17-8
Formula : C9H13Cl
M.W : 156.65
SMILES Code : CC(C)(C#CC=CCCl)C
MDL No. :MFCD04039160
InChI Key :ZIXABMZBMHDFEZ-GQCTYLIASA-N
Pubchem ID :11389521

Safety of [ 126764-17-8 ]

GHS Pictogram:
Signal Word:Warning
Hazard Statements:H315-H319-H335
Precautionary Statements:P261-P302+P352-P305+P351+P338-P321-P405-P501

Calculated chemistry of [ 126764-17-8 ] Show Less

Physicochemical Properties

Num. heavy atoms 10
Num. arom. heavy atoms 0
Fraction Csp3 0.56
Num. rotatable bonds 1
Num. H-bond acceptors 0.0
Num. H-bond donors 0.0
Molar Refractivity 47.6
TPSA ?

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

0.0 ?2

Lipophilicity

Log Po/w (iLOGP)?

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

2.87
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

3.39
Log Po/w (WLOGP)?

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

2.91
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.

3.66
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

2.87
Consensus Log Po/w?

Consensus Log Po/w: Average of all five predictions

3.14

Water Solubility

Log S (ESOL):?

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

-2.88
Solubility 0.206 mg/ml ; 0.00132 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.

-3.07
Solubility 0.134 mg/ml ; 0.000853 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

-2.27
Solubility 0.841 mg/ml ; 0.00537 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

 Low
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

 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.

-4.85 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

 2.0
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<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)

 3.72

Application In Synthesis of [ 126764-17-8 ]

* 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 [ 126764-17-8 ]

[ 126764-17-8 ] Synthesis Path-Downstream   1~2

  • 1
  • [ 126764-17-8 ]
  • [ 65473-13-4 ]
  • [ 78628-80-5 ]
YieldReaction ConditionsOperation in experiment
29 kg of N-methyl-1 -naphthalene methylamine hydrochloride was charged into a reactor containing 70.4 liters of dimethylformamide and 11 liters of water, under stirring. The contents were stirred for 15 minutes for clear dissolution and 11 kg of sodium carbonate was added to it. The reaction mass was cooled to 13 EPO <DP n="18"/>C and 22 kg of 1-chloro-6,6-dimethyl-2-heptene-4-yne was added slowly at 11 to 14 C. The reaction mixture was stirred at 12 to 14 0C for 60 minutes and then heated to 55 0C. The reaction mass was maintained at 60 C for 5 hours and reaction completion was confirmed by thin layer chromatography. The reaction mass was cooled to room temperature and 99 liters of water was added. Reaction mass was extracted three times with a total of 75 liters of dichloromethane (3x25 liters). Total organic layer was washed twice with 88 liters of water (2x44 liters); 18 liters of water was charged to the final organic layer and was cooled to 13 0C. Reaction mass pH was adjusted to 0.2 by adding 15 liters of 36% aqueous hydrochloric acid and stirring for 30 minutes. The organic layer was separated and washed three times with a total of 267 liters of water (3chi89 liters). Final organic layer was transferred into a reactor and the solvent was distilled completely below 45 C. 11.8 liters of petroleum ether was charged and the solvent distilled completely at below 50 C. Again 68 liters of petroleum ether was charged and heated to reflux. The mass was stirred at reflux for 30 minutes and cooled to 50 C. The solid thus formed was allowed to settle for 60 minutes and the top petroleum ether layer was decanted. The decantation process was repeated two more times. Finally 44 liters of petroleum ether was charged, heated to reflux, maintained for 30 minutes at reflux and then cooled to 25 C. The contents were stirred for 60 minutes at 20 to 25 0C and centrifuged to recover the solid. The centrifuged solid was washed twice with petroleum ether (2x16 liters) and spin- dried for about 60 minutes to get 29.3 kg of crude terbinafine hydrochloride as a semi-dry solid.
Example-3: Preparation of Terbinafine hydrochloride compound of formula- 160 grams of sodium carbonate is added to a solution of 75 grams of N-methyl naphthylmethyl amine hydrochloride in 450 ml of water and 100 ml of dimethyl formamide at an ambient temperature. Stirred the reaction mixture for 45 minutes at ambient temperature. Cooled the mixture to 10-15C and slowly added 34 grams of 6,6-dimethyl-l-chlorohept-2-ene-4-yne. Heated the reaction mixture to 70-750C and stirred for 6 hours. Cooled the reaction mixture to 25-350C. Decomposed the reaction mixture with water. Extracted the reaction mixture thrice with methylene chloride. Combined all the organic phases and washed the organic phase thrice with water. Separated the organic phase and added water then cooled to 10-150C. Slowly added 160.5 ml of hydrochloric acid. Stirred for 30 minutes. Separated the organic phase and washed with water. Distilled the organic phase completely under reduced pressure at below 500C. Hexanes added to the obtained crude and decanted thrice. Isolated the title compound using acetone. The obtained compound purified using acetonitrile as a solvent. Yield 75 grams.Example-4: Preparation of Terbinafine hydrochloride compound of formula- 160 grams of sodium carbonate is added to a solution of 75 grams of N-methyl naphthylmethyl amine hydrochloride in 450 ml of water and 100 ml of dimethylformamide at an ambient temperature. Stirred the reaction mixture for 45 minutes at ambient temperature. Cooled the mixture to 10-150C and slowly added 112.5 grams of 6,6-dimethyl-l-chlorohept-2-ene-4-yne. Heated the reaction mixture to 70-750C and stirred for 6 hours. Cooled the reaction mixture to 25-35C. Decomposed the reaction mixture with water. Extracted the reaction mixture thrice with methylene chloride. Combined all the organic phases and washed the organic phase thrice with water. Separated the organic phase and added water then cooled to 10-150C. Slowly added 160.5 ml hydrochloric acid. Stirred for 30 minutes. Separated the organic phase and washed with water. Distilled the organic phase completely under reduced pressure at below 500C. Isolated the compound using acetone. The obtained compound purified using acetonitrile as a solvent. Yield 75 grams
Example-5: Preparation of Terbinafine hydrochloride compound of formula- 160 grams of sodium carbonate is added to a solution of 75 grams of N-methyl naphthylmethyl amine hydrochloride in 450 ml of water at an ambient temperature. Stirred the reaction mixture for 45 minutes at ambient temperature. Cooled the mixture to 10-15C and slowly added 112.5 grams of 6,6-dimethyl-l-chlorohept-2-ene-4-yne. Heated the reaction mixture to 70-75C and stirred for 6 hours. Cooled the reaction mixture to 25-350C. Decomposed the reaction mixture with water. Extracted the reaction mixture thrice with methylene chloride. Combined all the organic phases and washed the organic phase thrice with water. Separated the organic phase and added water then cooled to 10-15C. Slowly added 160.5 ml hydrochloric acid. Stirred for 30 minutes. Separated the organic phase and washed with water. Distilled the organic phase completely under reduced pressure at below 5O0C. Isolated the compound using acetone. The obtained compound purified using acetonitrile as a solvent. Yield 75 grams
  • 2
  • [ 126764-17-8 ]
  • [ 65473-13-4 ]
  • [ 91161-71-6 ]
YieldReaction ConditionsOperation in experiment
With sodium carbonate; In water; at 10 - 75℃; for 6.75h;Product distribution / selectivity; Example-6: Preparation of crystalline Form-I of Terbinafine compound of formula-3 Added 60 grams of sodium carbonate to a solution of 75 grams of N-methyl naphthylmethyl amine hydrochloride in 450 ml of water and at an ambient temperature. Stirred the reaction mixture for 45 minutes at an ambient temperature. Cooled the reaction mixture to 10-150C. Added 112.5 grams of 6,6-dimethyl-l-chlorohept-2-ene-4-yne to the above reaction mixture at 10-15C. Heated the reaction mixture to 70-750C. Stirred the reaction mixture for 6 hours at 70-750C. Cooled the reaction mixture to 25-35C. Quenched the reaction mixture with water. Extracted the reaction mixture thrice with methylene chloride. Combined all the organic phases and washed thrice with water. Separated the organic phase. Distilled the organic phase completely under reduced pressure at below 500C. Added 50 ml of isopropyl alcohol to the above reaction mixture. Distilled the solvent completely under reduced pressure at below 500C. Cooled the reaction mixture to 25-350C. Added 180 ml of isopropyl alcohol to the above reaction mixture and heated to reflux. Stirred the reaction mixture at reflux for 20 minutes. Cooled the reaction mixture to 0-50C. Stirred the reaction mixture for 60 minutes at 0-50C. Filtered the <n="24"/>precipitated solid and washed with chilled isopropyl alcohol. Dried the material to get the crystalline Form-I of Terbinafme. Yield: 74 grams
With sodium carbonate; In water; N,N-dimethyl-formamide; at 10 - 75℃; for 6.75h;Product distribution / selectivity; Example-7: Preparation of crystalline Form-I of Terbinafine compound of formula-3Added 60 grams of sodium carbonate to a solution of 75 grams of N-methyl naphthylmethyl amine hydrochloride in 450 ml of water and of dimethylformamide at an ambient temperature. Stirred the reaction mixture for 45 minutes at an ambient temperature. Cooled the reaction mixture to 10-15C. Added 112.5 grams of 6,6-dimethyl- l-chlorohept-2-ene-4-yne to the above reaction mixture at 10-15C. Heated the reaction mixture to 70-75C. Stirred the reaction mixture for 6 hours at 70-75C. Cooled the reaction mixture to 25-35C. Quenched the reaction mixture with water. Extracted the reaction mixture thrice with methylene chloride. Combined all the organic phases and washed thrice with water. Separated the organic phase. Distilled the organic phase completely under reduced pressure at below 5O0C. Added 50 ml of ethyl acetate to the above reaction mixture. Distilled the solvent completely under reduced pressure at below 60C. Cooled the reaction mixture to 25-35C. Added 180 ml of ethyl acetate to the above reaction mixture and heated to reflux. Stirred the reaction mixture at reflux for 20 minutes. Cooled the reaction mixture to 0-5C. Stirred the reaction mixture for 60 minutes at 0-5C. Filtered the precipitated solid and washed with chilled ethyl acetate. Dried the material to get the crystalline Form-I of Terbinafine. Yield: 72 gramsExampIe-8: Preparation of crystalline Form-I of Terbinafine compound of formula-3 Added 60 grams of sodium carbonate to a solution of 75 grams of N-methyl naphthylmethyl amine hydrochloride in 450 ml of water and 100 ml of dimethyl formamide at an ambient temperature. Stirred the reaction mixture for 45 minutes at an ambient temperature. Cooled the reaction mixture to 10-150C. Added 112.5 grams of 6,6-dimethyl-l-chlorohept-2-ene-4-yne to the above reaction mixture at 10-150C. Heated the reaction mixture to 70-75C. Stirred the reaction mixture for 6 hours at 70-750C. Cooled the reaction mixture to 25-350C. Quenched the reaction mixture with water. <n="25"/>Extracted the reaction mixture thrice with methylene chloride. Combined all the organic phases and washed thrice with water. Separated the organic phase. Distilled the organic phase completely under reduced pressure at below 50C. Added 50 ml of acetone to the above reaction mixture. Distilled the solvent completely under reduced pressure at below 60C. Cooled the reaction mixture to 25-35C. Added 180 ml of acetone to the above reaction mixture and heated to reflux. Stirred the reaction mixture at reflux for 20 minutes. Cooled the reaction mixture to 0-5C. Stirred the reaction mixture for 60 minutes at 0-5C. Filtered the precipitated solid and washed with chilled acetone. Dried the material to get the crystalline Form-I of Terbinafme. Yield: 73 grams
 

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[ 126764-17-8 ]

Alkynyls

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A1148064 [287471-30-1]

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