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Chemical Structure| 124-22-1 Chemical Structure| 124-22-1

Structure of 124-22-1

Chemical Structure| 124-22-1

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CAS No.: 124-22-1

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Product Details of [ 124-22-1 ]

CAS No. :124-22-1
Formula : C12H27N
M.W : 185.35
SMILES Code : NCCCCCCCCCCCC
MDL No. :MFCD00008154
InChI Key :JRBPAEWTRLWTQC-UHFFFAOYSA-N
Pubchem ID :13583

Safety of [ 124-22-1 ]

GHS Pictogram:
Signal Word:Danger
Hazard Statements:H304-H314-H335-H373-H410
Precautionary Statements:P261-P273-P280-P301+P310-P305+P351+P338-P310
Class:8
UN#:3259
Packing Group:Ⅱ

Computational Chemistry of [ 124-22-1 ] Show Less

Physicochemical Properties

Num. heavy atoms 13
Num. arom. heavy atoms 0
Fraction Csp3 1.0
Num. rotatable bonds 10
Num. H-bond acceptors 1.0
Num. H-bond donors 1.0
Molar Refractivity 62.51
TPSA ?

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

26.02 ?2

Lipophilicity

Log Po/w (iLOGP)?

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

3.5
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

1.05
Log Po/w (WLOGP)?

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

3.87
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.

3.41
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

3.65
Consensus Log Po/w?

Consensus Log Po/w: Average of all five predictions

3.1

Water Solubility

Log S (ESOL):?

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

-0.99
Solubility 18.9 mg/ml ; 0.102 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.

-1.19
Solubility 12.0 mg/ml ; 0.065 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

-4.36
Solubility 0.00807 mg/ml ; 0.0000436 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

 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.

-6.69 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

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<2.0
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)

 1.64

Application In Synthesis of [ 124-22-1 ]

* 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 [ 124-22-1 ]

[ 124-22-1 ] Synthesis Path-Downstream   1~15

  • 1
  • [ 124-22-1 ]
  • [ 589-10-6 ]
  • [ 538-71-6 ]
  • 2
  • [ 124-22-1 ]
  • [ 40724-47-8 ]
  • 4-dodecylaminomethyl-benzenesulfonic acid amide [ No CAS ]
  • 3
  • [ 124-22-1 ]
  • [ 57-92-1 ]
  • [ 56222-71-0 ]
  • 4
  • [ 124-22-1 ]
  • [ 475-11-6 ]
  • (2S)-N-dodecyl-1-methylpyrrolidine-2-carboxamide [ No CAS ]
  • 5
  • [ 124-22-1 ]
  • [ 869-07-8 ]
  • [ 32618-85-2 ]
  • [ 221043-26-1 ]
YieldReaction ConditionsOperation in experiment
310 mg (67.0%) With trichlorophosphate; In water; acetonitrile; Reference Example 12 2-Chloro-4-dodecylamino-6-nitroquinazoline To 250 mg (1.21 mmol) of <strong>[32618-85-2]6-nitroquinazoline-2,4(1H,3H)-dione</strong> were added 5.00 ml (53.64 mmol) of phosphorus oxychloride and 0.18 ml (1.21 mmol) of diisopropylformamide, and the resulting mixture was subjected to heating under reflux for 24 hours. After phosphorus oxychloride was removed in vacuo, the mixture was dissolved in 5 ml of acetonitrile, followed by addition of 2.80 ml (12.10 mmol) of dodecylamine under ice cooling and stirring under ice cooling for 30 minutes. To the reaction solution was added water, followed by extraction with ethyl acetate, washing with brine and drying over anhydrous sodium sulfate. After the solvent was distilled off, the residue was purified by a silica gel column to give 310 mg (67.0%) of the title compound. NMR (delta, CDCl3): 0.88 (3H, t, J=7 Hz), 1.27-1.49 (18H, m), 1.74-1.81 (2H, m), 3.70-3.75 (2H, m), 6.21 (1H, br), 7.86 (1H, d, J=9 Hz), 8.51 (1H, dd, J=9 Hz, 2 Hz), 8.69 (1H, d, J=2 Hz)
  • 6
  • [ 124-22-1 ]
  • [ 1173074-49-1 ]
  • [ 29390-67-8 ]
  • [ 1173074-54-8 ]
  • [ 1173074-57-1 ]
  • 8
  • [ 124-22-1 ]
  • [ 546-43-0 ]
  • [ 1245719-13-4 ]
  • 9
  • [ 1122-12-9 ]
  • [ 124-22-1 ]
  • 3,4-dibromo-1-dodecylpyrrole-2,5-dione [ No CAS ]
  • 10
  • [ 124-22-1 ]
  • [ 99-14-9 ]
  • [ 1401230-21-4 ]
YieldReaction ConditionsOperation in experiment
37% With boron trioxide; In xylene; for 6h;Reflux; Addition of 44.5 g (240 mmol) of n-dodecylamine to a 150 ml xylene solution of 13.0 g (120 mmol) of cresol, 7.0 g (40 mmol) of 1 , 2 , 3-propanetricarboxylic acid, and 1.0 g (14.4 mmol) of boric oxide was performed, and heat-refluxing was performed for 6 hours to effect dehydration. After the reaction was completed, concentration was performed under reduced pressure and, then, suspension cleaning wasperformed with 150 mL of acetonitrile through agitation at 50C for 1 hour. Solids were filtrated, so as to obtain 10.0 g (yield 37%) of Compound (4).Analytical result of Compound (4)[1] XH NMR (400 MHz, DMSO-d6, room temperature): delta [ppm] = 0.85 (t, 9H, J = 6.64 Hz), 1.17 (m, 60H) , 2.50 (t, 11H, J = 1.83 Hz), 7.64 (s, 1H) , 8.03 (s, 1H) , 10.8 (s, 1H)[2] Mass analysis (ESI-TOF) : m/z = 676.6414 (M-H) ~
37% With boron trioxide; In 5,5-dimethyl-1,3-cyclohexadiene; for 6h;Reflux; Cresol 13.0g (120mmol),1,2,3-propane tricarboxylic acid 7.0g (40mmol),It was added to the xylene 150mL solution of boron oxide 1.0g (14.4mmol) n- dodecylamine 44.5g (240mmol),6 hours under heating to reflux after completion of the reaction obtained by dehydration,After concentration under reduced pressure,Acetonitrile 150 mL, was suspended and washed by stirring for 1 hour at 50 C.. The solid was filtered,Compound (4) was obtained 10.0 g (37% yield). Analysis results for compound (4)]
37% With boron trioxide; In 5,5-dimethyl-1,3-cyclohexadiene; for 6h;Reflux; 13.0 g of cresol (120 mmol), 7.0 g of 1,2,3-propanetricarboxylic acid (40 mmol), and 1.0 g of diboron trioxide (14.4 mmol) were dissolved in 150 ml xylene, and 44.5 g of n-dodecyl amine (240 mmol) was added to the xylene solution. The xylene solution was heated and refluxed for 6 hours for dehydration. After the reaction, the solution was concentrated, and then stirred at 50 C. for 1 hour for suspension washing in 150 ml of acetonitrile. The resultant solid was filtered to obtain 10.0 g of compound (4) (in 37% yield).
  • 11
  • [ 124-22-1 ]
  • [ 5736-06-1 ]
  • N-dodecyl-2,2-dimethyl-1,3-dioxolane-4-carboxamide [ No CAS ]
YieldReaction ConditionsOperation in experiment
90.3% With dmap; dicyclohexyl-carbodiimide; In chloroform; at 20℃; for 16h; To a solution of 6 (1.5009 g, 0.0103 mmol) in 40 mL of CHCl3 were added 12-dodecylamine (2.2909 g, 12.4 mmol), DMAP (1.3812 g, 11.3 mmol), and DCC (2.3315 g, 11.3 mmol) and the mixture was stirred at room temperature for 16 h. The DCC-urea that formed was filtered and the solvent was evaporated. The residue was re-dissolved in CHCl3 and purified on a silica gel column packed with CHCl3 and eluted with CHCl3/EtOAc (10:1). The fractions containing the product were combined, evaporated, re-dissolved in benzene, and freeze-dried to give 8 (2.9162 g, 90.3%) as colorless oil that solidified in the freezer. IR (CHCl3): 3345, 1680br cm-1; 1H NMR (CDCl3, 200 MHz) delta 0.83 (br t, 3H), 1.21 (br s, 18H), 1.35 (s, 3H), 1.42 (s, 3H), 1.69 (m, 2H), 3.24 (m, 2H), 4.04 (m, 1H), 4.23 (br t, 1H), 4.43 (br t, 1H), 6.58 (m, 1H). 13C NMR (CDCl3, 50 MHz) delta 14.0, 22.5, 24.5, 24.9, 26.0, 26.7, 29.1, 29.2, 29.4, 29.5, 30.6, 31.8, 38.8, 67.6, 74.9, 110.9, 170.9. Rf (CHCl3/EtOAc 5:1) 0.80. [alpha]D20 -12.4 (c 1.03, CHCl3), known compound.
  • 12
  • [ 124-22-1 ]
  • [ 118996-38-6 ]
  • C57H90N4O3 [ No CAS ]
  • 13
  • [ 124-22-1 ]
  • [ 148332-36-9 ]
  • N-dodecyl[2,2':6',2''-terpyridine]4'-carboxamide [ No CAS ]
  • 14
  • [ 124-22-1 ]
  • [ 128-69-8 ]
  • [ 851786-15-7 ]
  • N,N'-bis(2-ethylhexyl)-1,6-dibromoperylene-3,4:9,10-tetracarboxylic acid diimide [ No CAS ]
  • N,N'-bis(2-ethylhexyl)-1,6,7-tribromoperylene-3,4:9,10-tetracarboxylic acid diimide [ No CAS ]
  • 15
  • [ 652-12-0 ]
  • [ 124-22-1 ]
  • N-dodecyl-3,4,5,6-tetrafluorophthalimide [ No CAS ]
YieldReaction ConditionsOperation in experiment
80% With acetic acid; at 120℃; for 4h; General procedure: To a 10 mL round-bottomed flask equipped with a stirring bar and refluxcondenser was charged the appropriate mono-, di-, or tetrafluorophthalicanhydride 1 (0.5-4 mmol, 1 equiv). Glacial AcOH (0.5-4mL) was then added, and to the stirred solution was added the appropriateamine 2 (0.55-4.4 mmol, 1.1 equiv). The solution was heated at120 C and allowed to stir at this temperature for 4-12 h, then theflask was allowed to cool to rt. The reaction mixture was taken in aseparatory funnel, treated with sat. aq Na2CO3 (4-30 mL), and extractedwith EtOAc (2 × 2.5-15 mL). The combined organic phases weredried (anhyd MgSO4) and concentrated. The crude product was purifiedby recrystallization or flash chromatography using silica gel withhexanes/EtOAc as eluents.
References: [1]Synthesis,2021.
 

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