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[ CAS No. 769-92-6 ] {[proInfo.proName]}

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Chemical Structure| 769-92-6
Chemical Structure| 769-92-6
Structure of 769-92-6 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 769-92-6 ]

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Product Details of [ 769-92-6 ]

CAS No. :769-92-6 MDL No. :MFCD00007899
Formula : C10H15N Boiling Point : -
Linear Structure Formula :NH2C6H4C(CH3)3 InChI Key :WRDWWAVNELMWAM-UHFFFAOYSA-N
M.W : 149.23 Pubchem ID :69861
Synonyms :

Calculated chemistry of [ 769-92-6 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.4
Num. rotatable bonds : 1
Num. H-bond acceptors : 0.0
Num. H-bond donors : 1.0
Molar Refractivity : 50.12
TPSA : 26.02 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.29 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.02
Log Po/w (XLOGP3) : 2.7
Log Po/w (WLOGP) : 2.57
Log Po/w (MLOGP) : 2.76
Log Po/w (SILICOS-IT) : 2.26
Consensus Log Po/w : 2.46

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.8
Solubility : 0.234 mg/ml ; 0.00157 mol/l
Class : Soluble
Log S (Ali) : -2.9
Solubility : 0.188 mg/ml ; 0.00126 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.23
Solubility : 0.0881 mg/ml ; 0.00059 mol/l
Class : Soluble

Medicinal Chemistry

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

Safety of [ 769-92-6 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P264-P271-P280-P302+P352-P304+P340+P312-P305+P351+P338-P332+P313-P337+P313-P403+P233-P405-P501 UN#:N/A
Hazard Statements:H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 769-92-6 ]

* 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 [ 769-92-6 ]

[ 769-92-6 ] Synthesis Path-Downstream   1~15

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  • N-(4-tert-butyl-phenyl)-4-pyridin-4-yl-benzamide [ No CAS ]
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  • 6
  • [ 214045-86-0 ]
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  • [ 848841-45-2 ]
YieldReaction ConditionsOperation in experiment
56% In 1,4-dioxane; water; butan-1-ol; at 80℃; 1 B) (4-TERT-BUTVL-PHENVL)-(6-FLUORO-ISOQUINOLIN-1-VL)-AMINE 1-CHLORO-6-FLUORO-ISOQUINOLINE (1 g, 6.13 MMOL) is dissolved in n-BuOH (20 mL) and 4-T-BUTYL-ANILINE (1. 1 g, 6.74 MMOL). 4 N HCI (1 mL) in dioxane (1 mL) is added dropwise. The resulting mixture is heated at 80C overnight. The mixture is rotary evaporated, and the residues dissolved in ethyl acetate, washed with saturated NAHC03, brine and dried over MGS04. The solute is removed and after CONCENTRATION IN VACUO, the organic layer is further purified by silica gel column (hexane 90% to 10% ethyl acetate/hexane) to afford a yellow solid (900 mg, 56%). M+H+ = 295.3. 'H NMR (300 MHz) (DMSO); 8 1.29 (s, 9H), 7.13 (d, 1H, J=6 Hz), 7.34 (d, 2H, J=8.67 Hz), 7.50 (m, 1H), 7.60 (dd, 1H, J=2.64, 9. 8 HZ) =7. 72 (d, 2H, 8.67 HZ), 7. 96 (d, 1H, 5.65 Hz), 8. 61 (dd, 1H, J=5.46, 9.23 Hz), 9.16 (s, 1H).; 21 B) (4-TERT-BUTVL-PHENVL)-(6-FLUORO-ISOQUINOLIN-1-VL)-AMINE A solution of <strong>[214045-86-0]1-chloro-6-fluoro-isoquinoline</strong> (1 g, 6.13 MMOL) and 4-tert-butyl- aniline (1. 1 g, 6.74 MMOL) in nBuOH (20 mL) and 4N HCI/DIOXANE (1 mL) is heated at 80C overnight. The mixture is concentrated and the residue is made basic with sat. NaHC03 and extracted with EtOAc. The organic layer is dried, concentrated and purified by silica gel column (Hexane to 10% ETOAC/HEXANE) to afford yellow solid (900 mg, 56%). M+H+=295. 3. H NMR (400 MHz, DMSO-D6) 5 1.29 (s, 9H), 7.13 (d, 1H, J= 6 Hz), 7.34 (d, 2H, J= 8.67 Hz), 7.50 (m, 1 H), 7.60 (dd, 1 H, J = 2.64, 9.8 Hz) 7.72 (d, 2H, J = 8.67 Hz), 7.96 (d, 1 H, J= 5.65 Hz), 8.61 (dd, 1H J=5.46, 9.23Hz), 9.16 (s, 1H).
  • 7
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  • [ 1019532-61-6 ]
  • 8
  • [ 618-89-3 ]
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  • [ 1284180-29-5 ]
YieldReaction ConditionsOperation in experiment
81% With palladium diacetate; caesium carbonate; 2,2'-bis-(diphenylphosphino)-1,1'-binaphthyl; In toluene; at 120℃;Inert atmosphere; To a solution of bromide (or triflate) (1 equiv) in toluene (0.1 M) was added aniline (1.2 equiv), Cs2CO3 (1.4 equiv) BINAP (0.08 equiv), and Pd(OAc)2 (0.05 equiv) at room temperature. The reaction mixture was allowed to stir at 120 C for 4-48 h. Once the reaction appeared to be complete by consumption of the bromide (or triflate) by TLC analysis, the mixture was allowed to cool to room temperature, diluted with EtOAc, washed with 2M aq HCl (2x), brine, and dried over sodium sulfate. The solution was concentrated, loaded on silica gel, and purified by silica gel chromatography.
  • 9
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  • [ 88-14-2 ]
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  • 13
  • [ 88-14-2 ]
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  • [ 35344-95-7 ]
  • [ 1417700-08-3 ]
  • 14
  • [ 769-92-6 ]
  • [ 17823-69-7 ]
  • [ 1456732-35-6 ]
YieldReaction ConditionsOperation in experiment
In ethanol; at 75℃; for 18h; [00369] Dissolved 0.500 g <strong>[17823-69-7]2-cyano-3,3-bis(methylthio)acrylamide</strong> in 15 mL EtOH and added 422 mg (1.0 eq.) 4-tertbutylaniline. Stirred reaction at 75 C until starting amide was absent by HPLC. Once complete (18 hrs), reaction was brought to room temperature and filtered to obtain 3-((3-(tert-butyl)phenyl)amino)-2-cyano-3-(methylthio)acrylamide a light yellow powder. Product was allowed to dry under vacuum for 1 hr. 3 -((3 -(tert-butyl)phenyl)amino)-2-cyano-3 -(methylthio)acrylamide
  • 15
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  • [ 1204-06-4 ]
  • [ 1508307-03-6 ]
YieldReaction ConditionsOperation in experiment
87% General procedure: The round-bottom flask was charged with trans-Indole-3-acrylic acid (1.0 equiv.) or 3-Indolepropionic acid (1.0 equiv.) and the resulting mixture of DMF in CH2Cl2 (v:v, 1:3). DIPEA (1.5 equiv.) followed by HBTU (1.5 equiv.) were added to the solution. After stirring at room temperature for 30 min, amine (1.0 equiv.) was added and stirred overnight at RT. The excess solvent was evaporated and then diluted with water and EtOAc, and the two layers were separated. The aqueous solution was extracted with EtOAc. The combined organic solution was washed with water and brine, dried over magnesium sulfate, and filtered. The residue was purified by column chromatography on silica gel using 0-60% EtOAc in Hexanes as eluant to give the desired products 2a-2f.
87% General procedure: To a round bottom flask, the trans-3-indole acrylic acid (1 eq) and methylene chloride volume ratio of 1: 3 filled with. It was added DIPEA (1.5 eq.) To the solution, followed by the a HBTU (1.5 eq). After stirring for 30 minutes at room temperature (about 25 ), was added to the amine compound (1.2 eq) was stirred at room temperature overnight. To the evaporation of the excess solvent under reduced pressure, the residue was purified by silica gel column chromatography to give the following compounds in Table 1.
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