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Chemical Structure| 25078-04-0 Chemical Structure| 25078-04-0

Structure of 25078-04-0

Chemical Structure| 25078-04-0

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CAS No.: 25078-04-0

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Product Details of [ 25078-04-0 ]

CAS No. :25078-04-0
Formula : C14H15N
M.W : 197.28
SMILES Code : CC1=CC=C(C(C)=C1)NC2=CC=CC=C2
MDL No. :MFCD08275461
InChI Key :BWYYRZBQXLCZJL-UHFFFAOYSA-N
Pubchem ID :10559845

Safety of [ 25078-04-0 ]

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

Computational Chemistry of [ 25078-04-0 ] Show Less

Physicochemical Properties

Num. heavy atoms 15
Num. arom. heavy atoms 12
Fraction Csp3 0.14
Num. rotatable bonds 2
Num. H-bond acceptors 0.0
Num. H-bond donors 1.0
Molar Refractivity 65.92
TPSA ?

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

12.03 ?2

Lipophilicity

Log Po/w (iLOGP)?

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

2.79
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

4.19
Log Po/w (WLOGP)?

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

4.05
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.

3.88
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

3.72
Consensus Log Po/w?

Consensus Log Po/w: Average of all five predictions

3.72

Water Solubility

Log S (ESOL):?

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

-4.16
Solubility 0.0136 mg/ml ; 0.0000687 mol/l
Class?

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

Moderately soluble
Log S (Ali)?

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

-4.15
Solubility 0.0139 mg/ml ; 0.0000705 mol/l
Class?

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

Moderately 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

-5.74
Solubility 0.000356 mg/ml ; 0.0000018 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

 Yes
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.

-4.53 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)

 1.74

Application In Synthesis of [ 25078-04-0 ]

* 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.

  • Upstream synthesis route of [ 25078-04-0 ]
  • Downstream synthetic route of [ 25078-04-0 ]

[ 25078-04-0 ] Synthesis Path-Upstream   1~17

  • 1
  • [ 108-90-7 ]
  • [ 95-68-1 ]
  • [ 25078-04-0 ]
YieldReaction ConditionsOperation in experiment
95% With C33H40ClN3O2Pd; potassium <i>tert</i>-butylate In toluene at 130℃; for 24 h; Inert atmosphere; Schlenk technique; Sealed tube General procedure: Under a N2 atmosphere, KOtBu (102.1 mg, 1.3 equiv) and a so-lution of complex 3a (10e50 mL, 0.01e0.05 molpercent, prepared from4.6 mg of complex 3a in 1.0 mL dichloromethane) were added into aSchlenk reaction tube. The tube was sealed and the solvent wasremoved under reduced pressure. Then toluene (0.5 mL), amines(0.84 mmol) and aryl chlorides (0.70 mmol) were successivelyadded. The mixture was stirred vigorously at the specied tem-perature for 3e24 h. Then the solvent was removed under reducedpressure and the residue was puried by ash column chroma-tography (SiO2) to give the corresponding products.
References: [1] Advanced Synthesis and Catalysis, 2008, vol. 350, # 5, p. 652 - 656.
[2] Tetrahedron, 2017, vol. 73, # 52, p. 7308 - 7314.
  • 2
  • [ 62-53-3 ]
  • [ 25078-04-0 ]
YieldReaction ConditionsOperation in experiment
95% With cyclopentadienyl[(1,2,3-n)-1-phenyl-2-propenyl]palladium(II); potassium carbonate; 4,5-bis(diphenylphos4,5-bis(diphenylphosphino)-9,9-dimethylxanthenephino)-9,9-dimethylxanthene In 1,4-dioxane at 80℃; for 18 h; Inert atmosphere General procedure: I n this Example, an aryl fluorosulfonate is reacted with aniline as shown in Equation 7: Equation 7 [0051] The present Example is performed in a nitrogen- filled glovebox. To each of 12 30 mL vials are added one of the aryl fluorosulfonates selected from Table 1 where R in Equation 7 represents one or more groups joined to the aryl ring as shown (2.50 mmol), Xantphos (0.017 g; 0.03 mmol); potassium carbonate (0.691 g; 5.00 mmol), and 1,4-dioxane (5 mL). To each stirring mixture is added aniline (274 uL) and CpPd (cinnamyl) (0.007 g in 100 uL 1,4-dioxane). Each reaction mixture is heated at 80 °C for 12 to 24 hours. The reaction mixture is cooled to room temperature and adsorbed onto silica gel. The product is purified by flash chromatography (ISCO, manufactured by Teledyne) and the volatiles are removed by vacuum to reveal the desired product having yields recorded in Table 1.
References: [1] Patent: WO2016/57770, 2016, A1, . Location in patent: Paragraph 0050-0051.
[2] ACS Catalysis, 2016, vol. 6, # 6, p. 3515 - 3519.
  • 3
  • [ 95-68-1 ]
  • [ 98-80-6 ]
  • [ 25078-04-0 ]
YieldReaction ConditionsOperation in experiment
77% With 2,2,6,6-Tetramethyl-1-piperidinyloxy free radical; copper; acetic acid In acetonitrile General procedure: An Omnifit glass column (6.6×150mm) was filled with copper powder (5.5cm height) and connected to a 10mL stainless steel reactor coil and both were heated to 100°C using a Vapourtec R4 reactor module. Using a Vapourtec R2C+ flow chemistry system, a 2mL solution containing arylboronic acid (0.8mmol) and amine (2.4mmol) in acetonitrile was placed in 2mL sample loop A and 2mL solution containing TEMPO (1.2mmol) and acetic acid (1.6mmol) in acetonitrile was placed in 2mL sample loop B. The reactants were progressed through the copper column and SS coil reactor (0.30mL/min), with each sample loop/pump set at 0.15mL/min, and a 250psi back-pressure regulator and collected in a 100mL RB flask. The solvent removed and product purified with a Teledyne Combiflash Rf and silica gel column chromatography in ethyl acetate:hexane (typically 1:19) to yield an isolated product.
References: [1] Tetrahedron Letters, 2016, vol. 57, # 6, p. 654 - 657.
  • 4
  • [ 591-50-4 ]
  • [ 95-68-1 ]
  • [ 25078-04-0 ]
References: [1] Organic Letters, 2007, vol. 9, # 17, p. 3397 - 3399.
[2] Advanced Synthesis and Catalysis, 2008, vol. 350, # 3, p. 395 - 398.
  • 5
  • [ 95-68-1 ]
  • [ 25078-04-0 ]
References: [1] Synlett, 2000, # 7, p. 1022 - 1024.
  • 6
  • [ 89-87-2 ]
  • [ 108-94-1 ]
  • [ 25078-04-0 ]
References: [1] Organic Letters, 2012, vol. 14, # 7, p. 1692 - 1695.
  • 7
  • [ 95-68-1 ]
  • [ 98-11-3 ]
  • [ 25078-04-0 ]
References: [1] Journal of the Chemical Society, Perkin Transactions 1, 2000, # 16, p. 2695 - 2701.
  • 8
  • [ 108-38-3 ]
  • [ 622-37-7 ]
  • [ 25078-04-0 ]
References: [1] Journal of the Chemical Society, Perkin Transactions 1: Organic and Bio-Organic Chemistry (1972-1999), 1988, p. 2615 - 2620.
[2] Journal of the Chemical Society, Perkin Transactions 1: Organic and Bio-Organic Chemistry (1972-1999), 1985, p. 2725 - 2732.
[3] Chemische Berichte, 1949, vol. 82, p. 260,262.
  • 9
  • [ 303051-44-7 ]
  • [ 25078-04-0 ]
References: [1] Journal of the Chemical Society, Perkin Transactions 1, 2000, # 16, p. 2695 - 2701.
[2] Chemische Berichte, 1907, vol. 40, p. 4543.
  • 10
  • [ 1122-42-5 ]
  • [ 25078-04-0 ]
References: [1] Journal of the Chemical Society, Perkin Transactions 1, 2000, # 16, p. 2695 - 2701.
  • 11
  • [ 103-84-4 ]
  • [ 25078-04-0 ]
References: [1] Journal of the Chemical Society, Perkin Transactions 1, 2000, # 16, p. 2695 - 2701.
  • 12
  • [ 591-50-4 ]
  • [ 127-19-5 ]
  • [ 95-68-1 ]
  • [ 25078-04-0 ]
  • [ 2050-43-3 ]
References: [1] ChemCatChem, 2018, vol. 10, # 17, p. 3907 - 3913.
  • 13
  • [ 108-86-1 ]
  • [ 68-12-2 ]
  • [ 95-68-1 ]
  • [ 60397-77-5 ]
  • [ 25078-04-0 ]
References: [1] ChemCatChem, 2018, vol. 10, # 17, p. 3907 - 3913.
  • 14
  • [ 108-86-1 ]
  • [ 25078-04-0 ]
References: [1] Chemische Berichte, 1907, vol. 40, p. 4543.
  • 15
  • [ 2050-43-3 ]
  • [ 25078-04-0 ]
References: [1] Chemische Berichte, 1907, vol. 40, p. 4543.
  • 16
  • [ 591-50-4 ]
  • [ 68-12-2 ]
  • [ 95-68-1 ]
  • [ 60397-77-5 ]
  • [ 25078-04-0 ]
References: [1] ChemCatChem, 2018, vol. 10, # 17, p. 3907 - 3913.
  • 17
  • [ 622-37-7 ]
  • [ 32804-22-1 ]
  • [ 620-84-8 ]
  • [ 25078-04-0 ]
  • [ 330-83-6 ]
  • [ 122-39-4 ]
References: [1] Journal of the Chemical Society, Perkin Transactions 1: Organic and Bio-Organic Chemistry (1972-1999), 1988, p. 2615 - 2620.
 

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