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Chemical Structure| 5961-59-1 Chemical Structure| 5961-59-1
Chemical Structure| 5961-59-1

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CAS No.: 5961-59-1

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Product Details of [ 5961-59-1 ]

CAS No. :5961-59-1
Formula : C8H11NO
M.W : 137.18
SMILES Code : CNC1=CC=C(OC)C=C1
MDL No. :MFCD00008399
InChI Key :JFXDIXYFXDOZIT-UHFFFAOYSA-N
Pubchem ID :22250

Safety of [ 5961-59-1 ]

GHS Pictogram:
Signal Word:Warning
Hazard Statements:H302-H317-H320
Precautionary Statements:P261-P264-P270-P272-P280-P301+P312+P330-P302+P352-P305+P351+P338-P333+P313-P337+P313-P501

Calculated chemistry of [ 5961-59-1 ] Show Less

Physicochemical Properties

Num. heavy atoms 10
Num. arom. heavy atoms 6
Fraction Csp3 0.25
Num. rotatable bonds 2
Num. H-bond acceptors 1.0
Num. H-bond donors 1.0
Molar Refractivity 42.24
TPSA ?

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

21.26 ?2

Lipophilicity

Log Po/w (iLOGP)?

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

1.93
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

1.24
Log Po/w (WLOGP)?

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

1.55
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.

1.48
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

1.5
Consensus Log Po/w?

Consensus Log Po/w: Average of all five predictions

1.54

Water Solubility

Log S (ESOL):?

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

-1.78
Solubility 2.26 mg/ml ; 0.0165 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.

-1.28
Solubility 7.13 mg/ml ; 0.052 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

-2.93
Solubility 0.16 mg/ml ; 0.00116 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

 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

 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.

-6.26 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.

1.0 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)

 1.0

Application In Synthesis [ 5961-59-1 ]

* 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 [ 5961-59-1 ]

[ 5961-59-1 ] Synthesis Path-Downstream   1~10

  • 1
  • [ 67-56-1 ]
  • N-(methylphenylamino)-2,4,6-trimethylpyridinium tetrafluoroborate [ No CAS ]
  • [ 932-96-7 ]
  • [ 932-32-1 ]
  • [ 100-61-8 ]
  • [ 5961-59-1 ]
  • 2
  • [ 63558-65-6 ]
  • [ 5961-59-1 ]
  • (5-iodo-pyrimidin-4-yl)-(4-methoxy-phenyl)-methyl-amine [ No CAS ]
  • 3
  • [ 6625-94-1 ]
  • [ 5961-59-1 ]
  • 2,7-dichloro-N-(4-methoxyphenyl)-N-methylquinazolin-4-amine [ No CAS ]
  • 4
  • [ 5961-59-1 ]
  • [ 175137-21-0 ]
  • [ 936837-14-8 ]
  • 5
  • [ 105763-77-7 ]
  • [ 5961-59-1 ]
  • [ 1216814-90-2 ]
YieldReaction ConditionsOperation in experiment
98% With sodium acetate; In tetrahydrofuran; water; at 60 - 70℃; for 3h; A mixture of <strong>[105763-77-7]2,4-dichloro-6-methoxy-quinazoline</strong> (0.5 g, 2.18 mmol), (4-methoxy-phenyl)-methyl-amine (0.35 g, 2.61 mmol) and sodium acetate (0.21 g, 2.61 mmol) in 8 mL of solvent (1:1 THF:water) was stirred at 60-70 C. for 3 h. The reaction mixture was concentrated and the resulting solid was dissolved in ethyl acetate and filtered through a pad of silica, washing with 40% ethyl acetate/hexane. The filtrate was concentrated under reduced pressure to give 0.7 g of the title compound (98% yield). 1H NMR (DMSO-d6) delta 7.6 (d, 1H), 7.36-7.31 (m, 3H), 7.08-7.05 (dd, 2H), 6.2 (d, 1H), 3.79 (s, 3H), 3.5 (s, 3H), 3.28 (s, 3H); LC-MS (ESI+; 330 ([M+H]+).
  • 6
  • [ 5961-59-1 ]
  • [ 33469-36-2 ]
  • [ 1221277-45-7 ]
  • 7
  • [ 90819-30-0 ]
  • [ 5961-59-1 ]
  • (S)-tert-butyl(3-(3-hydroxyphenyl)-1-((4-methoxyphenyl) (methyl)amino)-1-oxopropan-2-yl)carbamate [ No CAS ]
YieldReaction ConditionsOperation in experiment
0.58 g With N-ethyl-N,N-diisopropylamine; HATU; In N,N-dimethyl-formamide; at 20℃; HATU (0.800 g, 2.10 mmol) was added to a stirred solution of 4-methoxy-N- methylaniline (0.240 g, 1.75 mmol), (S)-2-((tert-butoxycarbonyl)amino)-3 -(3- hydroxyphenyl)propanoic acid (0.493 g, 1.75 mmol) and DIPEA (0.92 mL, 5.3 mmol) in DMF (5 mL) and the reaction mixture was stirred at RT overnight. The reaction was diluted with water (50 mL), extracted with EtOAc (2 X 40 mL) and thecombined organic component was concentrated to dryness and purified (40g 5i02, 0-30% EtOAc/DCM) to yield the title compound (0.58 g). LC-MS retention time =1.99 mm; mlz = 399.3 [M-Hf. (Column: Phenonenex-Luna C18 2.0 x 30mm 3 pm.Solvent A = 95% Water:5% Acetonitrile: 10 pM ammonium acetate. Solvent B =5% Water:95% Acetonitrile: 10 pM ammonium acetate. Flow Rate = 1.0 mL/min.Start % B = 0. Final % B = 100. Gradient Time = 3 mm. Wavelength = 220). ?HNMR (400MHz, CHLOROFORM-d) oe 7.10 (t, J=7.8 Hz, 1H), 6.91 - 6.66 (m, 5H),6.52 (d, J=7.6 Hz, 1H), 6.46 (s, 1H), 5.57 (br. s., 1H), 5.20 (d, J=7.6 Hz, 1H), 4.52 (d,J=7.8 Hz, 1H), 3.81 (s, 3H), 3.19 (s, 3H), 2.84 (dd, J=13.0, 7.8 Hz, 1H), 2.68 (dd,J=12.8, 6.2 Hz, 1H), 1.40 (br. s., 9H).
  • 8
  • [ 4316-94-3 ]
  • [ 5961-59-1 ]
  • N<SUP>4</SUP>-(4-methoxyphenyl)-N<SUP>4</SUP>-methyl-5-nitropyrimidine-4,6-diamine [ No CAS ]
YieldReaction ConditionsOperation in experiment
97.6% With tris-(dibenzylideneacetone)dipalladium(0); potassium carbonate; (R)-2,2'-bis(diphenylphosphanyl)-1,1'-binaphthyl; In acetonitrile; at 25℃; for 3.5h;Inert atmosphere; General procedure: 6-Chloro-5-nitropyrimidine-4-amine (0.5mmol), amine (1.5mmol), Pd2(dba)3 (0.01mmol), R-BINAP (0.03mmol) and potassium carbonate (0.7mmol) were dissolved in acetonitrile (5mL). The solution was stirred at room temperature for 3.5h under an argon atmosphere. The resulting reaction mixture was treated with saturated brines (50mL) and extracted with acetonitrile (3×25mL), and dried with anhydrous Na2SO4. The anhydrous Na2SO4 was removed by filtration and the filtrate was concentrated. The residue was washed with ethyl acetate (3×2mL) and diethyl ether (3×2mL), filtered and dried under vacuum.
  • 9
  • [ 18442-22-3 ]
  • [ 5961-59-1 ]
  • C17H17NO3 [ No CAS ]
YieldReaction ConditionsOperation in experiment
40% With palladium diacetate; caesium carbonate; 2,2'-bis-(diphenylphosphino)-1,1'-binaphthyl; In toluene; at 100℃; for 12h;Inert atmosphere; To a stirred solution of 4-methoxy-N-methylaniline ([5961-59-1], 3.6 g, 26.27 mmol) and <strong>[18442-22-3]7-bromochroman-4-one</strong> ([18442-22-3], 7.15 g, 31.53 mmol) in toluene (40 mL) were added Cs2C03 (17.07 g, 52.54 mmol), BINAP (1.31 g, 2.10 mmol) and Pd(OAc)2 (0.47 g, 2.10 mmol). The reaction was stirred at 100 C for 12 h under inert atmosphere. The mixture was partitioned between water and EtOAc. The organic layer was concentrated and purified by silica-gel column chromatography [gradient elution with 10% EtOAc in Hexane] to afford the target compound (2.9 g, 40.0%) as a brown solid. LCMS MH+ calculated, 284.1, found, 284.2.
  • 10
  • [ 1798-06-7 ]
  • [ 5961-59-1 ]
  • N-(4-iodobenzyl)-4-methoxy-N-methylaniline [ No CAS ]
 

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