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[ CAS No. 19779-32-9 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 19779-32-9
Chemical Structure| 19779-32-9
Chemical Structure| 19779-32-9
Structure of 19779-32-9 * Storage: {[proInfo.prStorage]}
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Quality Control of [ 19779-32-9 ]

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Product Details of [ 19779-32-9 ]

CAS No. :19779-32-9 MDL No. :MFCD00561929
Formula : C12H19N Boiling Point : -
Linear Structure Formula :- InChI Key :QJWHZMGVPAUALF-UHFFFAOYSA-N
M.W : 177.29 Pubchem ID :12905470
Synonyms :

Calculated chemistry of [ 19779-32-9 ]

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.5
Num. rotatable bonds : 3
Num. H-bond acceptors : 0.0
Num. H-bond donors : 1.0
Molar Refractivity : 60.17
TPSA : 26.02 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -4.8 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.73
Log Po/w (XLOGP3) : 3.63
Log Po/w (WLOGP) : 2.96
Log Po/w (MLOGP) : 3.33
Log Po/w (SILICOS-IT) : 3.58
Consensus Log Po/w : 3.25

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 2.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -3.37
Solubility : 0.0757 mg/ml ; 0.000427 mol/l
Class : Soluble
Log S (Ali) : -3.86
Solubility : 0.0242 mg/ml ; 0.000137 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.41
Solubility : 0.00687 mg/ml ; 0.0000387 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 1.14

Safety of [ 19779-32-9 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P280-P301+P312-P302+P352-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 19779-32-9 ]

* 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 [ 19779-32-9 ]

[ 19779-32-9 ] Synthesis Path-Downstream   1~40

  • 2
  • [ 19779-32-9 ]
  • [ 38024-75-8 ]
YieldReaction ConditionsOperation in experiment
Diazotization;
  • 3
  • [ 19779-32-9 ]
  • [ 2100-21-2 ]
YieldReaction ConditionsOperation in experiment
Diazotization.Behandlung der Diazoniumsalz-Loesung mit KI;
  • 5
  • [ 19779-32-9 ]
  • [ 123372-73-6 ]
YieldReaction ConditionsOperation in experiment
Diazotization;
  • 6
  • [ 19779-32-9 ]
  • [ 98-88-4 ]
  • [ 90936-32-6 ]
  • 7
  • [ 13402-30-7 ]
  • [ 64-19-7 ]
  • [ 19779-32-9 ]
YieldReaction ConditionsOperation in experiment
With water; iron
  • 8
  • [ 107-10-8 ]
  • [ 463-71-8 ]
  • [ 19779-32-9 ]
  • [ 71757-46-5 ]
YieldReaction ConditionsOperation in experiment
(i) H2, Ru-C, THF, (ii) /BRN= 1633495/, H2O, CaCO3, CH2Cl2, (iii) /BRN= 1098243/, H2O; Multistep reaction;
  • 9
  • [ 463-71-8 ]
  • [ 594-39-8 ]
  • [ 19779-32-9 ]
  • [ 71757-44-3 ]
YieldReaction ConditionsOperation in experiment
(i) H2, Ru-C, THF, (ii) /BRN= 1633495/, H2O, CaCO3, CH2Cl2, (iii) /BRN= 1730949/, H2O; Multistep reaction;
  • 10
  • [ 463-71-8 ]
  • [ 19779-32-9 ]
  • [ 67330-37-4 ]
YieldReaction ConditionsOperation in experiment
With calcium carbonate In dichloromethane; water
With water; calcium carbonate
  • 12
  • [ 13402-30-7 ]
  • [ 19779-32-9 ]
YieldReaction ConditionsOperation in experiment
82% With hydrogenchloride; tin; water In ethanol at 70℃; for 2h;
With triethylamine Irradiation;
With hydrogen In ethanol
  • 14
  • [ 19779-32-9 ]
  • [ 10330-38-8 ]
YieldReaction ConditionsOperation in experiment
(i) NaNO2, (ii) aq. NaBF4; Multistep reaction;
  • 15
  • [ 463-71-8 ]
  • [ 19779-32-9 ]
  • [ 75-31-0 ]
  • [ 71757-45-4 ]
YieldReaction ConditionsOperation in experiment
(i) H2, Ru-C, THF, (ii) /BRN= 1633495/, H2O, CaCO3, CH2Cl2, (iii) /BRN= 605259/, H2O; Multistep reaction;
  • 16
  • [ 19779-32-9 ]
  • [ 556-61-6 ]
  • [ 71757-38-5 ]
YieldReaction ConditionsOperation in experiment
(i) H2, Ru-C, THF, (ii) /BRN= 605319/, acetone; Multistep reaction;
  • 17
  • [ 19779-32-9 ]
  • [ 632-22-4 ]
  • [ 26953-05-9 ]
YieldReaction ConditionsOperation in experiment
(i) COCl2, benzene, (ii) /BRN= 2717841/, MeCN; Multistep reaction;
  • 18
  • [ 36240-11-6 ]
  • [ 19779-32-9 ]
  • [ 116342-22-4 ]
YieldReaction ConditionsOperation in experiment
60% With sodium carbonate In benzene for 6h; Heating;
  • 19
  • [ 19779-32-9 ]
  • [ 139418-63-6 ]
YieldReaction ConditionsOperation in experiment
48% With ammonium acetate; ammonium hydroxide; potassium hexacyanoferrate(III) In methanol; water at 45℃; for 240h;
  • 20
  • [ 19779-32-9 ]
  • [ 75318-43-3 ]
  • [4-Chloro-[1,2,3]dithiazol-(5Z)-ylidene]-(2,4,6-triethyl-phenyl)-amine [ No CAS ]
YieldReaction ConditionsOperation in experiment
75% In dichloromethane for 1h; Ambient temperature;
YieldReaction ConditionsOperation in experiment
aus d. entspr. Stammverb. durch Alkyl.;
entspr. RNH2, Alkylierung;
4-Ethylanilin, Ethylen;
  • 22
  • [ 19779-32-9 ]
  • 2-Nitrilo-N-(2,4,6-triethyl-phenyl)-acetimidoyl chloride [ No CAS ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: 75 percent / CH2Cl2 / 1 h / Ambient temperature 2: 31 percent / 0.07 h / 185 °C
  • 23
  • [ 102-25-0 ]
  • [ 19779-32-9 ]
YieldReaction ConditionsOperation in experiment
63% With tert-butyl N-tosyloxycarbamate at 20℃; for 36h; chemoselective reaction;
Multi-step reaction with 2 steps 1: 70 percent / nitration (method of Powell and Johnson in "Organic Syntheses"; Wiley: New York, 1955; Collect. Vol. 3, p. 449) 2: H2 / 5percent Pd/C / ethanol
Multi-step reaction with 2 steps 1: fuming nitric acid / 25 - 30 °C 2: iron; water
Multi-step reaction with 2 steps 1: nitric acid; acetic acid / 2 h / 20 °C 2: hydrogenchloride; tin; water / ethanol / 2 h / 70 °C

  • 24
  • [ 71-43-2 ]
  • [ 19779-32-9 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 3 steps 1: AlCl3 2: 70 percent / nitration (method of Powell and Johnson in "Organic Syntheses"; Wiley: New York, 1955; Collect. Vol. 3, p. 449) 3: H2 / 5percent Pd/C / ethanol
Multi-step reaction with 3 steps 1: AlCl3 2: fuming nitric acid / 25 - 30 °C 3: iron; water
  • 25
  • [ 19779-32-9 ]
  • 2,4,6-triethyl-anisole [ No CAS ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: Diazotization
  • 26
  • [ 19779-32-9 ]
  • [ 68065-66-7 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: water; calcium carbonate
  • 27
  • [ 19779-32-9 ]
  • [ 68065-67-8 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: water; calcium carbonate
  • 28
  • [ 19779-32-9 ]
  • [ 69769-03-5 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: water; calcium carbonate
  • 29
  • [ 19779-32-9 ]
  • [ 10330-39-9 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: (i) NaNO2, (ii) aq. NaBF4 2: Cl2, AgClO4 / acetic acid
  • 30
  • [ 19779-32-9 ]
  • [ 10330-40-2 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: (i) NaNO2, (ii) aq. NaBF4 2: Br2, AgClO4 / acetic acid
  • 31
  • [ 19779-32-9 ]
  • [ 10330-41-3 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: (i) NaNO2, (ii) aq. NaBF4 2: I2, AgClO4 / acetic acid
  • 32
  • [ 19779-32-9 ]
  • [ 1262942-39-1 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1.1: triethylamine / tetrahydrofuran / 0 °C / Inert atmosphere 1.2: 0 °C / Inert atmosphere 1.3: 0 °C / Reflux; Inert atmosphere 2.1: palladium 10% on activated carbon; hydrogen / methanol
  • 33
  • [ 19779-32-9 ]
  • [ 1262942-43-7 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1.1: triethylamine / tetrahydrofuran / 0 °C / Inert atmosphere 1.2: 0 °C / Inert atmosphere 1.3: 0 °C / Reflux; Inert atmosphere 2.1: palladium 10% on activated carbon; hydrogen / methanol
  • 34
  • [ 19779-32-9 ]
  • [ 1148-11-4 ]
  • C25H32N2O3 [ No CAS ]
YieldReaction ConditionsOperation in experiment
Stage #1: N-Benzyloxycarbonyl-L-proline With triethylamine In tetrahydrofuran at 0℃; Inert atmosphere; Stage #2: With chloroformic acid ethyl ester In tetrahydrofuran at 0℃; Inert atmosphere; Stage #3: 2,4,6-triethylbenzenamine In tetrahydrofuran at 0℃; Reflux; Inert atmosphere;
  • 35
  • [ 19779-32-9 ]
  • [ 13504-85-3 ]
  • C25H32N2O4 [ No CAS ]
YieldReaction ConditionsOperation in experiment
Stage #1: (2S,4R)-1-(benzyloxycarbonyl)-4-hydroxypyrrolidine-2-carboxylic acid With triethylamine In tetrahydrofuran at 0℃; Inert atmosphere; Stage #2: With chloroformic acid ethyl ester In tetrahydrofuran at 0℃; Inert atmosphere; Stage #3: 2,4,6-triethylbenzenamine In tetrahydrofuran at 0℃; Reflux; Inert atmosphere;
  • 36
  • [ 19779-32-9 ]
  • 4-(4-aminophenyl)-2,4,6-triethylcyclohexa-2,5-dienimine [ No CAS ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 3 steps 1: acetic acid / 20 °C / Cooling 2: ammonium chloride; zinc / water; acetone / 0 °C / Inert atmosphere 3: hydrogenchloride / water / 1.5 h / 0 - 5 °C / Inert atmosphere
  • 37
  • [ 19779-32-9 ]
  • [ 586-96-9 ]
  • 1-phenyl-2-(2,4,6-triethylphenyl)diazene [ No CAS ]
YieldReaction ConditionsOperation in experiment
75% With acetic acid at 20℃; Cooling; General procedure for the coupling of anilines with nitrosobenzenes General procedure: To the solution of the relevant 4-alkyl aniline derivative in glacial acetic acid (0.05 - 0.1 mol/L) is slowly added an equimolar amount of the respective nitrosobenzene at 20°C under water cooling. The reaction mixture is then stirred at room temperature until full conversion of the starting materials. Depending on the substitution pattern of the aniline derivative the coupling reaction takes hours to days until completion. The acetic acid is subsequently removed under reduced pressure. The residual crude product is adsorbed on silica gel and purified by column chromatography (usual solvent mixtures consist of 0.5 - 5 vol% diethyl ether in petrol ether). Solid diazenes are recrystallized afterwards.
  • 38
  • [ 19779-32-9 ]
  • [ 586-96-9 ]
  • 1-(2,4,6-triethylphenyl)-2-phenylhydrazine [ No CAS ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: acetic acid / 20 °C / Cooling 2: ammonium chloride; zinc / water; acetone / 0 °C / Inert atmosphere
  • 39
  • 2-bromo-3-(bromomethyl)benzaldehyde [ No CAS ]
  • [ 19779-32-9 ]
  • C20H23Br2N [ No CAS ]
YieldReaction ConditionsOperation in experiment
With acetic acid In methanol at 25℃; for 9h; 5.2 2. Dissolve 2-bromo-3-benzyl bromide-benzaldehyde (3.6 mmol) in 35 mL of methanol.To this was added 2,4,6-triethylaniline (3.8 mmol).And adding acetic acid so that the pH of the solution is 5,After 9h at 25°C, the precipitate was collected by filtration to obtain Schiff base;
With acetic acid In methanol at 25℃; for 9h; 5.2 2. 2-bromo-3-benzyl bromide-benzaldehyde (3.6 mmol)Soluble in 35mL of methanol,To this was added 2,4,6-triethylaniline (3.8 mmol).And adding acetic acid so that the pH of the solution is 5,After 9h at 25°C, the precipitate was collected by filtration to obtain Schiff base;
  • 40
  • 2-bromo-3-(bromomethyl)benzaldehyde [ No CAS ]
  • [ 19779-32-9 ]
  • C40H46Br2N2 [ No CAS ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: acetic acid / methanol / 9 h / 25 °C / pH 5 2: lithium diphenylphosphide / chloroform / 10 h / 30 °C / Inert atmosphere
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