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Chemical Structure| 4318-42-7 Chemical Structure| 4318-42-7

Structure of 1-Isopropylpiperazine
CAS No.: 4318-42-7

Chemical Structure| 4318-42-7

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Product Details of [ 4318-42-7 ]

CAS No. :4318-42-7
Formula : C7H16N2
M.W : 128.22
SMILES Code : CC(N1CCNCC1)C
MDL No. :MFCD00167971
InChI Key :WHKWMTXTYKVFLK-UHFFFAOYSA-N
Pubchem ID :78013

Safety of [ 4318-42-7 ]

GHS Pictogram:
Signal Word:Danger
Hazard Statements:H225-H302+H332-H311-H315-H319-H335
Precautionary Statements:P261-P280-P305+P351+P338-P312
Class:3(6.1)
UN#:1992
Packing Group:Ⅲ

Computational Chemistry of [ 4318-42-7 ] Show Less

Physicochemical Properties

Num. heavy atoms 9
Num. arom. heavy atoms 0
Fraction Csp3 1.0
Num. rotatable bonds 1
Num. H-bond acceptors 2.0
Num. H-bond donors 1.0
Molar Refractivity 47.18
TPSA ?

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

15.27 ?2

Lipophilicity

Log Po/w (iLOGP)?

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

2.11
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

0.41
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.

0.57
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

0.94
Consensus Log Po/w?

Consensus Log Po/w: Average of all five predictions

0.71

Water Solubility

Log S (ESOL):?

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

-0.83
Solubility 19.1 mg/ml ; 0.149 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.

-0.3
Solubility 64.7 mg/ml ; 0.504 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

-1.16
Solubility 8.85 mg/ml ; 0.069 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

 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.

-6.79 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)

 1.21

Application In Synthesis of [ 4318-42-7 ]

* 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 [ 4318-42-7 ]

[ 4318-42-7 ] Synthesis Path-Downstream   1~8

  • 1
  • [ 4318-42-7 ]
  • [ 93107-30-3 ]
  • PD 161645 [ No CAS ]
  • 2
  • [ 4318-42-7 ]
  • [ 84539-22-0 ]
  • Mo(CO)6 [ No CAS ]
  • (4-isopropyl-piperazin-1-yl)-(2-morpholin-4-yl-pyrimidin-5-yl)-methanone [ No CAS ]
  • 3
  • [ 4318-42-7 ]
  • [ 314298-13-0 ]
  • [ 1116230-14-8 ]
YieldReaction ConditionsOperation in experiment
86% With potassium carbonate; In dimethyl sulfoxide; at 70℃; for 12h; Step C/lntermediate B113: 1-(1-methylethyl)-4-[2-methyl-5-(methyloxy)-4- nitrophenyl]piperazine; To a solution of <strong>[314298-13-0]1-fluoro-2-methyl-5-(methyloxy)-4-nitrobenzene</strong> (1.3g, 7.03 mmol) in dimethylsulfoxide was added potassium carbonate (1.9g, 14.0 mmol) and isopropylpiperazine (2.0 ml_, 14 mmol). The resulting suspension was warmed at 7O0C for 12 hours, poured into water, and extracted with diethyl ether. The ether layers were washed with aqueous saturated sodium chloride, dried over sodium sulfate, taken to a residue under reduced pressure, and purified by chromatography on SiO2 to afford 1-(1-methylethyl)-4-[2-methyl-5-(methyloxy)-4- nitrophenyl]piperazine (1.78g, 86% yield) as a yellow solid. 1 H NMR (400 MHz, CDCI3) delta ppm 1.11 (d, J=6.60 Hz, 6 H), 2.24 (s, 3 H), 2.72 (s, 4 H), 2.79 (s, 1 H), 3.06 (s, 4 H), 3.93 (s, 3 H), 6.57 (s, 1 H), 7.81 (s, 1 H).
  • 4
  • [ 4318-42-7 ]
  • [ 52092-47-4 ]
  • [ 943758-04-1 ]
  • 5
  • [ 4318-42-7 ]
  • [ 456-24-6 ]
  • [ 889851-51-8 ]
  • 6
  • [ 4318-42-7 ]
  • [ 118994-89-1 ]
  • (4-isopropylpiperazin-1-yl)(oxazol-5-yl)methanone [ No CAS ]
YieldReaction ConditionsOperation in experiment
76% 1-Isopropylpiperazine (1.06 g, 8.24 mmol) and ethyl-oxazole-5-carboxylate (1.16 g, 8.24 mmol) were added to a suspension of 5 A molecular sieves (8.0 g) in cyclopentyl methyl ether (40 mL) and stirred for 1 h at 55 C. Lyophilised lipase TL (2.0 g) was added, the reaction mixture stirred for 28.75 h, then filtered through glass fibre paper, washed through with cyclopentyl methyl esther (3 x6 mL). The combined filtrate and washings were concentrated under reduced pressure and the crude residue re-slurried in methyl cyclohexane (6 mL), filtered off, washed with methyl cyclohexane (2 x 5 mL), and dried under vacuum to give the title compound (1.40 g, 76%).
76% 1-Isopropylpiperazine (1.06 g, 8.24 mmol) and ethyl-oxazole-5-carboxylate (1.16 g, 8.24 mmol) were added to a suspension of 5 A molecular sieves (8.0 g) in cyclopentyl methyl ether (40 mL) and stirred for 1 h at 55 C. Lyophilised lipase TL (2.0 g) was added, the reaction mixture stirred for 28.75 h, then filtered through glass fibre paper, washed through with cyclopentyl methyl ether (3 x 6 mL). The combined filtrate and washings were concentrated under reduced pressure and the crude residue re-slurried in methyl cyclohexane (6 mL), filtered off, washed with methyl cyclohexane (2 x 5 mL), and dried under vacuum to give the title compound (1.40 g, 76%).
  • 7
  • [ 4318-42-7 ]
  • [ 129722-34-5 ]
  • 7-(4-(4-isopropylpiperazin-1-yl)butoxy)-3,4-dihydroquinolin-2(1H)-one [ No CAS ]
YieldReaction ConditionsOperation in experiment
67.1% With potassium carbonate; In acetonitrile; at 60 - 65℃;Inert atmosphere; General procedure: To a mixture of the corresponding secondary amines 4a?4k(0.6 mmol), anhydrous K2CO3 (89.7 mg, 0.65 mmol) in anhydrousCH3CN (7 mL) were added the appropriate intermediates 10?13(0.5 mmol). The reaction mixture was warmed to 60?65 C andstirred for 6?10 h under an argon atmosphere. After complete reaction,the solvent was evaporated under reduced pressure. The residuewas dissolved in water (30 mL) and the mixture was extractedwith dichloromethane (20 mL 3). The combined organic phaseswere washed with saturated aqueous sodium chloride (30 mL),dried over sodium sulfate, and filtered. The solvent was evaporatedto dryness under reduced pressure. The residue was purified on asilica gel chromatography using mixtures of dichloromethane/acetone(30:1) as eluent to afford the corresponding 3,4-dihydro-2(1H)-quinoline-O-alkylamine derivatives TM1?TM31.
  • 8
  • [ 4318-42-7 ]
  • [ 357405-75-5 ]
  • 1-(4-bromo-2,5-difluorobenzyl)-4-isopropylpiperazine [ No CAS ]
YieldReaction ConditionsOperation in experiment
1.38 g <strong>[357405-75-5]4-Bromo-2,5-difluorobenzaldehyde</strong> (available from Fluorochem, 1 g, 4.52 mmol) and 1- isopropylpiperazine (0.65 mL, 4.54 mmol) in DCM (12 mL) were stirred for 15 mm before addition of sodium triacetoxyborohydride (1.2 g, 5.66 mmol). The resulting solution was stirred for 15 h. Saturated aqueous sodium hydrogen carbonate (30 mL) was then added and the aqueous phase was separared and extracted with DCM (30 mL). The organic phase was dried (hydrophobic frit) andconcentrated under reduced pressure. The residue (yellow oil) still contained some solid (presumed to be inorganics) so it was dissolved in EtOAC (50 mL) and was washed with water (2 x 50 mL). The organic phase was dried (hydrophobic frit) and was concentrated under reduced pressure to afford the title compound (1.38 g) as a yellow oil.LCMS (Method A) Rt = 0.57 mi [M+H] = 333.3/335.3.
 

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