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Chemical Structure| 6938-06-3 Chemical Structure| 6938-06-3
Chemical Structure| 6938-06-3

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CAS No.: 6938-06-3

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Product Details of [ 6938-06-3 ]

CAS No. :6938-06-3
Formula : C10H13NO2
M.W : 179.22
SMILES Code : CCCCOC(=O)C1=CC=CN=C1
MDL No. :MFCD00006390
InChI Key :DQULIMIQTCDUAN-UHFFFAOYSA-N
Pubchem ID :81353

Safety of [ 6938-06-3 ]

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

Calculated chemistry of [ 6938-06-3 ] Show Less

Physicochemical Properties

Num. heavy atoms 13
Num. arom. heavy atoms 6
Fraction Csp3 0.4
Num. rotatable bonds 5
Num. H-bond acceptors 3.0
Num. H-bond donors 0.0
Molar Refractivity 49.94
TPSA ?

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

39.19 ?2

Lipophilicity

Log Po/w (iLOGP)?

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

2.32
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

2.27
Log Po/w (WLOGP)?

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

2.04
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.

1.28
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

2.21
Consensus Log Po/w?

Consensus Log Po/w: Average of all five predictions

2.03

Water Solubility

Log S (ESOL):?

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

-2.39
Solubility 0.725 mg/ml ; 0.00405 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.

-2.73
Solubility 0.334 mg/ml ; 0.00186 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

-3.31
Solubility 0.087 mg/ml ; 0.000485 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.

-5.78 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)

 1.61

Application In Synthesis of [ 6938-06-3 ]

* 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 [ 6938-06-3 ]

[ 6938-06-3 ] Synthesis Path-Downstream   1~28

  • 1
  • [ 59-67-6 ]
  • [ 71-36-3 ]
  • [ 6938-06-3 ]
YieldReaction ConditionsOperation in experiment
80% With sulfuric acid; In benzene; for 8.0h;Reflux; General procedure: To the solution of n-butyl alcohol (110 mL) andbenzene (30 mL) which contained compounds of I(0.2 mol), concentrated sulfuric acid (98percent, d = 1.84)was added and stirred. The mixture was heated toreflux with a water separator and stirred for 8 hours,then the excess n-butyl alcohol and benzene wasdistillated out, the residuum was pour into ice water(150 mL) and neutralized to pH = 7?8 with saturatedsodium carbonate solution. The water solution wasextracted with isopropyl ether (3 × 100 mL). Thecombined extract solution was dried overnight byanhydrous magnesium sulfate and filtered. The filtratewas distillated out first the isopropyl ether thendistillated out the ester of II under vacuum.
With NaOH; In toluene; Example 3Preparation of Butyl Nicotinate in a Pressure Reactorn-Butanol (177.6 g, 2.4 mol), nicotinic Acid (98.4 g, 0.8 mol) and toluene (45.0 g) were charged to a 450 ml pressure reactor kettle and equipped with mechanical stir, a pressure take-out trap, and a thermocouple.The reactor was sparged with nitrogen and heated to 116° C., sealed, then heated to 200° C. and held for 6 hours.The mixture was then removed from the reaction kettle and volatiles removed under vacuum on a rotary evaporator at 60° C.The product was then purified by combining it with 50.0 g toluene and 60.1 g 4.4percent NaOH solution in a 500 mL separatory funnel.The organic layer was then separated, dried over 5 g MgSO4 and solvents removed under vacuum on a rotary evaporator at 60° C. to yield the desired product.
With sulfuric acid; Example 1Preparation of Butyl Nicotinate Using Sulfuric Acid CatalystNicotinic Acid (3.0 g, 24.4 mmol) and n-butanol (9.0 g, 122 mmol) were mixed together at room temperature in a 2-neck 25 mL round bottom flask equipped with a magnetic stir bar and reflux condenser under an atmosphere of N2.Sulfuric acid (3.59 g, 36.6 mmol) was added dropwise to the flask over a period of 30 min.Once the addition was complete, the reaction mixture was heated to 85° C. and held for 2 hours.The reaction mixture was allowed to cool and poured over ice.The resulting solution was neutralized with K2CO3 and extracted with EtOAc (2*75 mL).The organic layer was dried over MgSO4, filtered, and concentrated to yield a light yellow liquid. 1H NMR (500 MHz, CDCl3): 9.229 ppm (s), 8.774 ppm (d), 8.305 (d), 7.391 (t), 4.369 (t), 1.762 (m), 1.484 (m), 0.991 (t). IR: 2956.6, 1719.5, 1590.8, and 705.1 cm-1.
In Hg; n-heptane; Example 2Preparation of Butyl Nicotinate Using Recyclable Alkylbenzene Sulfonic Acid CatalystNicotinic Acid (24.6 g, 0.2 mol), n-butanol (100.0 g, 1.33 mol) and heptane (20.1 g) were charged to a 500 mL reaction kettle and equipped with mechanical stir, a Dean-Stark trap, and thermocouple.The mixture was stirred at 300 rpm under nitrogen atmosphere and alkylbenzenesulfonic acid (480 mw, 120 g, 0.25 mol) was added dropwise through an addition funnel over 2 hours.The mixture was heated to 115° C. and held for 3 hours.A second portion of Nicotinic Acid (24.6 g, 0.2 mol) was added through a powder funnel and the temperature was increased to 150° C. and vacuum was applied to -29.5 in Hg and held for 1 hour.The distillate was then taken and solvents removed under vacuum on a rotary evaporator to yield the desired product.This process was repeated 2 additional times using the same Alkylbenzenesulfonic acid.
In toluene; Example 16Preparation of Butyl Nicotinate in a Pressure Reactor without Aqueous ExtractionN-butanol (133.2 g, 1.8 mol), nicotinic acid (73.8 g, 0.6 mol) and toluene (45.0 g) were charged to a 450 mL pressure reactor kettle equipped with mechanical stir, a pressure take-out trap, and a thermocouple.The reactor was sparged with nitrogen and heated to 116° C., sealed, then heated to 220° C. and held for 6 hours.The mixture was then removed from the reaction kettle and volatiles removed under vacuum on a rotary evaporator at 60° C.The product was then filtered through celite on a Buchner funnel. 103.4 g product was obtained.

  • 2
  • [ 59-67-6 ]
  • [ 6938-06-3 ]
  • 3
  • [ 100-26-5 ]
  • [ 71-36-3 ]
  • [ 6938-06-3 ]
  • 6
  • [ 6938-06-3 ]
  • (+/-)-piperidine-3-carboxylic acid butyl ester [ No CAS ]
  • 11
  • [ 626-55-1 ]
  • [ 201230-82-2 ]
  • [ 71-36-3 ]
  • [ 6938-06-3 ]
YieldReaction ConditionsOperation in experiment
With N,N,N,N,-tetramethylethylenediamine;(9-benzylfluoren-9-yl)dicyclohexylphosphine; palladium diacetate; at 115℃; under 18751.9 Torr; for 20.0h;Autoclave;Product distribution / selectivity; (i) Alkoxycarbonylation reactions of different aryl bromides using different phosphonium salts 0.0025 mmol Pd(OAc)2, 0.0075 mmol ligand (phosphonium salt) and 0.385 mmol TMEDA were diluted with n-butanol to a total volume of 10 ml. 0.5 mmol of each substrate was introduced directly in the autoclaves, and then 1 ml of the catalyst solution was added to the autoclave. After purging with carbon monoxide the pressure was set to 25 bar CO and the autoclave was stirred while warming up to 115°C. The reactions were hold at 115°C for 20h. After cooling down and releasing the pressure the raw mixtures were filtered through a short path of Al2O3 and the conversion was determined via GC.
  • 12
  • [ 201230-82-2 ]
  • [ 67284-17-7 ]
  • [ 71-36-3 ]
  • [ 6938-06-3 ]
  • 13
  • [ 6938-06-3 ]
  • [ 10025-73-7 ]
  • [ 99016-37-2 ]
  • 14
  • [ 6938-06-3 ]
  • triphenylphosphine copper(I) iodide [ No CAS ]
  • (nicotinic acid butylester-triphenylphosphine)copper(I)-iodide [ No CAS ]
  • 15
  • [ 6938-06-3 ]
  • copper(I)chloride*triphenylphosphine [ No CAS ]
  • (nicotinic acid butylester-triphenylphosphine)copper(I)-chloride [ No CAS ]
  • 16
  • [ 6938-06-3 ]
  • copper(I) bromide triphenylphosphine adduct [ No CAS ]
  • (nicotinic acid butylester-triphenylphosphine)copper(I)-bromide [ No CAS ]
  • 17
  • [ 6938-06-3 ]
  • [ 749862-12-2 ]
  • [Cu(2-methylthionicotinate)2(butylnicotinate)2]2 [ No CAS ]
  • 18
  • [ 6938-06-3 ]
  • [ 542-69-8 ]
  • [ 1173828-08-4 ]
  • 19
  • [ 626-60-8 ]
  • [ 592-84-7 ]
  • [ 6938-06-3 ]
  • 20
  • [ 10400-19-8 ]
  • [ 71-36-3 ]
  • [ 6938-06-3 ]
  • 21
  • [ 6938-06-3 ]
  • [ 540-51-2 ]
  • Br(1-)*C12H18NO3(1+) [ No CAS ]
  • 22
  • [ 1120-90-7 ]
  • [ 2567-81-9 ]
  • [ 6938-06-3 ]
YieldReaction ConditionsOperation in experiment
54% With palladium diacetate; In 1-methyl-pyrrolidin-2-one; at 20 - 140℃; for 24.0h;Inert atmosphere; General procedure: An oven-dried Schlenk-tube (10?mL) was charged with Pd source (1?mol?percent), and ethyl potassium oxalate (0.75?mmol). The tube was evacuated and backfilled with argon (this procedure was repeated three times). After that, iodobenzene (0.5?mmol) and NMP (1.0?mL) were added by syringe under a counter flow of argon at room temperature. The reaction vessel was closed and then placed under stirring in a preheated oil bath. The reaction mixture was stirred for 24?h. Upon completion of the reaction, the mixture was cooled to room temperature and diluted with ethyl acetate, and analyzed by gas chromatography.
  • 23
  • [ 6938-06-3 ]
  • [ 542-69-8 ]
  • [ 90076-65-6 ]
  • 3-(butoxycarbonyl)-1-butylpyridinium bis(trifluoromethylsulfonyl)amide [ No CAS ]
  • 24
  • [ 6938-06-3 ]
  • [ 553-53-7 ]
YieldReaction ConditionsOperation in experiment
78.7% With hydrazine hydrate; In ethanol; for 6.0h;Reflux; General procedure: The obtained compounds II was dissolved with ethanol (90 mL) and hydrazine hydrate (85percent, 30 mL),then the mixture was heated to reflux for 6 h. After the reaction was completed, ethanol and the excess of hydrazine hydrate were distilled out under a reduced pressure, and a white product was left. The crude product was recrystallized from ethanol to afford white crystals III.
  • 25
  • [ 6938-06-3 ]
  • C9H12N4O [ No CAS ]
  • 26
  • [ 6938-06-3 ]
  • 3,4-dimethyl-5-(3-pyridyl)-1,2,4-triazole [ No CAS ]
  • 27
  • [ 6938-06-3 ]
  • ammonium ferrous sulphate hexahydrate [ No CAS ]
  • potassium dicyanoaurate [ No CAS ]
  • 2C10H13NO2*Fe(2+)*2C2AuN2(1-) [ No CAS ]
YieldReaction ConditionsOperation in experiment
With ascorbic acid; In water; Single crystal of I was prepared by the slow diffusion of two solutions, FeSO4*(NH4)2SO4*6H2O (0.106 mmol, 41.9 mg), ascorbic acid (0.104 mmol, 20.9 mg), and K[Au(CN)2] (0.200 mmol, 58.2 mg) in 10 mL of water using a small vial. The small vial was placed in a large vial, where the <strong>[6938-06-3]butyl nicotinate</strong> reacts with the mother solution through vapor diffusion.
  • 28
  • [ 500-22-1 ]
  • [ 37170-50-6 ]
  • [ 6938-06-3 ]
 

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