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[ CAS No. 94-98-4 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 94-98-4
Chemical Structure| 94-98-4
Chemical Structure| 94-98-4
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Product Details of [ 94-98-4 ]

CAS No. :94-98-4 MDL No. :MFCD00025575
Formula : C9H13N Boiling Point : -
Linear Structure Formula :- InChI Key :GBSUVYGVEQDZPG-UHFFFAOYSA-N
M.W : 135.21 Pubchem ID :66761
Synonyms :

Calculated chemistry of [ 94-98-4 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.33
Num. rotatable bonds : 1
Num. H-bond acceptors : 1.0
Num. H-bond donors : 1.0
Molar Refractivity : 44.05
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 : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.62 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.05
Log Po/w (XLOGP3) : 2.12
Log Po/w (WLOGP) : 1.61
Log Po/w (MLOGP) : 2.19
Log Po/w (SILICOS-IT) : 2.38
Consensus Log Po/w : 2.07

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.39
Solubility : 0.548 mg/ml ; 0.00406 mol/l
Class : Soluble
Log S (Ali) : -2.3
Solubility : 0.681 mg/ml ; 0.00504 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.19
Solubility : 0.0883 mg/ml ; 0.000653 mol/l
Class : Soluble

Medicinal Chemistry

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

Safety of [ 94-98-4 ]

Signal Word:Danger Class:8
Precautionary Statements:P261-P280-P305+P351+P338-P310 UN#:2735
Hazard Statements:H302-H314 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 94-98-4 ]

* 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 [ 94-98-4 ]

[ 94-98-4 ] Synthesis Path-Downstream   1~86

  • 1
  • [ 21789-36-6 ]
  • [ 94-98-4 ]
YieldReaction ConditionsOperation in experiment
100% With lithium aluminium tetrahydride; In tetrahydrofuran; diethyl ether; at 0 - 20℃; for 3h; (2,4-Dimethylphenyl)methanamine: Lithium aluminum hydride 1M solution in THF (15.2 ml, 15.2 mmol) was placed in a pre-dried flask under argon at 0 C.; a solution of <strong>[21789-36-6]2,4-dimethylbenzonitrile</strong> (1.0 g, 7.6 mmol) in 15 ml of anhydrous ether was added drop wisely. After the addition, the reaction mixture was warmed up slowly to r.t. and stirred for 3 hr. then it was cooled to 0 C., anhydrous sodium sulfate was added, and 1 ml of water was added drop wisely. The mixture was diluted with ethyl acetate, the insoluble matter was filtered out, the filtrate was washed with water and brine, dried over MgSO4, filtered and evaporated to give 1.03 g of pure (2,4-dimethylphenyl)methanamine in quantitative yield without purification.
With lithium aluminium tetrahydride; In tetrahydrofuran; diethyl ether; at 0 - 20℃; for 3h;Inert atmosphere; Lithium aluminum hydride 1M solution in THF (15.2 ml, 15.2 mmol) was placed in a pre-dried flask under argon at 0 C.; a solution of <strong>[21789-36-6]2,4-dimethylbenzonitrile</strong> (1.0 g, 7.6 mmol) in 15 ml of anhydrous ether was added drop wisely. After the addition, the reaction mixture was warmed up slowly to r.t. and stirred for 3 hr. then it was cooled to 0 C., anhydrous sodium sulfate was added, and 1 ml of water was added drop wisely. The mixture was diluted with ethyl acetate, the insoluble matter was filtered out, the filtrate was washed with water and brine, dried over MgSO4, filtered and evaporated to give 1.03 g of pure (2,4-dimethylphenyl)methanamine in quantitative yield without purification.
  • 2
  • [ 874014-36-5 ]
  • [ 94-98-4 ]
YieldReaction ConditionsOperation in experiment
28% With hydrazine; In ethanol; at 80℃; for 1h; Reference Example 64 2,4-dimethylbenzylamine To a solution (150 mL) of 2-[(2,4-dimethylphenyl)methyl]-1H-isoindole-1,3 (2H)-dione (15.0 g) obtained in Reference Example 62 in ethanol was added hydrazine monohydrate (3.0 g) at 0C. The reaction mixture was stirred at 80C for 1 hr. After cooling to room temperature, water was added to the reaction mixture and the mixture was extracted with ethyl acetate. 1N Hydrochloric acid was added to the obtained organic layer, and the aqueous layer was washed with ethyl acetate. A 8N aqueous sodium hydroxide solution was added to basify the aqueous layer, and the mixture was extracted with ethyl acetate. The extract was washed with a saturated aqueous sodium hydrogen carbonate solution, water and saturated brine, dried over anhydrous magnesium sulfate, and concentrated under reduced pressure. The residue was distilled under reduced pressure (98-101C/9-10 mmHg) to give the title compound as a colorless oil (yield 2.2 g, yield 28%). 1H-NMR (CDCl3) δ: 1.32 (2H, br s), 2.30 (6H, s), 3.81 (2H, s), 6.98-7.00 (2H, m), 7.16-7.18 (1H, m).
  • 3
  • [ 98-88-4 ]
  • [ 94-98-4 ]
  • [ 84359-55-7 ]
  • 4
  • [ 16450-41-2 ]
  • [ 94-98-4 ]
  • [ 100722-94-9 ]
  • 5
  • [ 110-91-8 ]
  • [ 79-04-9 ]
  • [ 94-98-4 ]
  • [ 1421-56-3 ]
  • 6
  • [ 100-52-7 ]
  • [ 68-11-1 ]
  • [ 94-98-4 ]
  • [ 132467-24-4 ]
  • 7
  • [ 123-11-5 ]
  • [ 68-11-1 ]
  • [ 94-98-4 ]
  • [ 109934-37-4 ]
  • 8
  • [ 53216-37-8 ]
  • [ 94-98-4 ]
  • [ 51623-16-6 ]
  • 10
  • [ 22980-09-2 ]
  • [ 94-98-4 ]
  • [ 80554-85-4 ]
  • 11
  • [ 22980-10-5 ]
  • [ 94-98-4 ]
  • [ 80554-82-1 ]
  • 14
  • [ 94-98-4 ]
  • ethyl 2-(naphthalene-2-yl)acetimidate hydrochloride [ No CAS ]
  • N-(2,4-Dimethyl-benzyl)-2-naphthalen-2-yl-acetamidine; hydrochloride [ No CAS ]
  • 15
  • [ 94-98-4 ]
  • [ 61554-51-6 ]
  • [ 80884-23-7 ]
  • 16
  • [ 94-98-4 ]
  • [ 19062-58-9 ]
  • [ 80884-24-8 ]
  • 18
  • [ 94-98-4 ]
  • [ 150115-35-8 ]
  • [ 1026696-82-1 ]
  • 19
  • [ 94-98-4 ]
  • [ 190730-49-5 ]
  • 2-(2,4-dimethyl-benzylamino-methyl)-3,4,7,9-tetrahydro-2H-pyrano[2,3-e]indol-8-one [ No CAS ]
YieldReaction ConditionsOperation in experiment
The amines added were as follows: ... ETHYL 4-AMINOBUTYRATE HYDROCHLORIDE 4-TERT-BUTYLCYCLOHEXYLAMINE 1-(3-AMINOPROPYL)PYRROLIDINE 2-BROMOBENZYLAMINE 2,4-DIMETHYLBENZYLAMINE N-(2-AMINOETHYL)-N-ETHYL-M-TOLUIDINE 2-ETHOXYETHYLAMINE 3-CHLOROBENZYLAMINE ...
The preferred compounds of formula (4) are as follows: 1. methylamine ... 21. 4-methylbenzylamine 22. 4-octylbenzylamine 23. 2,4-dimethylbenzylamine 24. 4-methoxybenzylamine ...
The preferred compounds of formula (4) are as follows: 1. methylamine ... 19. 4-carboxyaniline 20. benzylamine 21. 4-methylbenzylamine 22. 4-octylbenzylamine 23. 2,4-dimethylbenzylamine 24. 4-methoxybenzylanline 25. cyclohexylamine 26. 4-methylcyclohexylamine ...
  • 21
  • nitrile of/the/ 2.4-dimethyl-benzoic acid [ No CAS ]
  • [ 94-98-4 ]
  • 22
  • azine of 2.4-dimethyl-benzaldehyde [ No CAS ]
  • bis-(2,4-dimethyl-benzyl)-amine [ No CAS ]
  • [ 94-98-4 ]
  • 23
  • [ 64-17-5 ]
  • [ 21789-36-6 ]
  • sodium [ No CAS ]
  • [ 94-98-4 ]
  • 24
  • [ 94-98-4 ]
  • CS2 [ No CAS ]
  • [ 32343-53-6 ]
  • 25
  • [ 94-98-4 ]
  • CS2 [ No CAS ]
  • 1,3-bis-(2,4-dimethyl-benzyl)-thiourea [ No CAS ]
  • 26
  • 2.4.2'.4'-tetramethyl-benzaldazine [ No CAS ]
  • bis-(2,4-dimethyl-benzyl)-amine [ No CAS ]
  • [ 94-98-4 ]
  • 27
  • [ 42754-97-2 ]
  • [ 94-98-4 ]
  • 6-(2,4-dimethyl-benzylamino)-1,5-dihydro-pyrazolo[3,4-<i>d</i>]pyrimidin-4-one [ No CAS ]
  • 28
  • 4-{4-diisopropylamino-3,5-difluoro-6-[3-(5-methyl-[1,2,4]oxadiazol-3-yl)-phenoxy]-pyridin-2-yloxy}-isophthalic acid 3-methyl ester [ No CAS ]
  • [ 94-98-4 ]
  • 6-{4-diisopropylamino-3,5-difluoro-6-[3-(5-methyl-[1,2,4]oxadiazol-3-yl)-phenoxy]-pyridin-2-yloxy}-<i>N</i>-(2,4-dimethyl-benzyl)-isophthalamic acid methyl ester [ No CAS ]
  • 29
  • [ 94-98-4 ]
  • [ 186184-26-9 ]
  • 3-<i>tert</i>-butylamino-4-(2,4-dimethyl-benzylamino)-cyclobut-3-ene-1,2-dione [ No CAS ]
  • 30
  • [ 94-98-4 ]
  • [ 201012-44-4 ]
  • 3-(2,4-dimethyl-benzylamino)-4-(1,1-dimethyl-propylamino)-cyclobut-3-ene-1,2-dione [ No CAS ]
  • 39
  • [ 94-98-4 ]
  • [ 52501-74-3 ]
  • 40
  • [ 22482-74-2 ]
  • [ 94-98-4 ]
  • [ 721960-40-3 ]
YieldReaction ConditionsOperation in experiment
73% at 180℃; for 64h; A. A mixture of 2-CARBOXYMETHYL-3-CHLOROBENZOIC acid (1.91 g, 8.9 MMOL) and 2, 4-DIMETHYLBENZYLAMINE (1.35 mL, 9.6 MMOL) was placed in a vented vial and heated in an oil bath maintained at 180 C. After heating for 64 hours the reaction was allowed to cool to ambient temperature, then taken up in a mixture of CH2CI2, acetone, and methanol. The solution was mixed with silica gel and then concentrated under reduced pressure to afford a free flowing solid. This solid was loaded onto the top of a silica gel column and eluted with a gradient from 0% to 14% ethyl acetate/hexane to afford 5-CHLORO-2- (2, 4-DIMETHYLBENZYL)-4H-ISOQUINOLINE-1, 3-dione (2.03 g, 73 % yield) as a yellow solid : 1H-NMR (400 MHz, CDCI3) : 8 8.17 (1 H, dd, J = 7.8, 1.3 Hz), 7.65 (1 H, dd, J = 7.8, 1.3 Hz), 7.42 (1 H, app. t, J = 7.8 Hz), 6.98 (1 H, br s), 6.96-6. 92 (1H, m), 6.91-6. 87 (1H, m), 5.16 (2H, s), 4.09 (2H, s), 2.44 (3H, s), 2.26 (3H, s) ppm.
  • 41
  • [ 904309-78-0 ]
  • [ 94-98-4 ]
  • [ 904310-73-2 ]
YieldReaction ConditionsOperation in experiment
With O-(benzotriazol-1-yl)-N,N,N',N'-tetramethyluronium tetrafluoroborate; triethylamine; In ISOPROPYLAMIDE; at 20℃; for 24h; In a 20 mL scintillation vial, 4-amino-5-cyano-6-ethoxy-pyrindine-2-carboxylic acid (19 mg, 0.09 mmol) was dissolved in DMA (0.7 mL). Then TBTU (30 mg, 0.09 mmol) dissolved in DMA (0.7 mL) was added, followed by the addition of <strong>[94-98-4]2,4-dimethylbenzylamine</strong> (14 mg, 0.11 mmol, 1.2 eq.) in DMA (0.6 mL). Then TEA (9.37 mg, 0.09 mmol) dissolved in DMA (0.7 mL) was added. The mixture was shaken at room temperature for 24 hours. The crude mixture was purified using reverse phase HPLC (TFA). 1H NMR (500 MHz, DMSO-D6/D2O)6 ppm 1.31 (t, 3H) 2.18-2.45 (m, 6H) 4.27-4.56 (m, 4H) 6.77-7.24 (m, 4H) 8.87 (t, 1H). MS (ESI) positive ion 325 (M+H)+; negative ion 323(M-H)-.
  • 42
  • [ 168539-99-9 ]
  • [ 94-98-4 ]
  • [ 439151-71-0 ]
YieldReaction ConditionsOperation in experiment
57% With sodium cyanoborohydride; In methanol; trimethyl orthoformate; (190a) To a solution of 1-[1,1-(dimethyl)ethoxycarbonyl]aminocyclopentyl carboxaldehyde (D. Braghiroli and M. Di Bella, Tetrahedron Lett. 1996, 37, 7319; 1.10 g, 5.16 mmol) in trimethyl orthoformate (20 mL) was added <strong>[94-98-4]2,4-dimethylbenzylamine</strong> (1.4 g) and the reaction mixture stirred at room temperature for 8 h. Sodium cyanoborohydride (0.96 g) and methanol (2.5 mL) were added consecutively and the suspension stirred at room temperature for 12 h. The mixture was quenched with water and extracted with dichloromethane (2*). The organic extracts were washed with brine, dried (Na2SO4), and concentrated in vacuo. Purification by flash chromatography (SiO2) provided N-Boc 1-[[(2,4-dimethylphenyl)methyl]amino]methylcyclopentylamine (974 mg, 57%) MS found: (M+H)+=333.
  • 43
  • [ 94-98-4 ]
  • [ 735330-78-6 ]
YieldReaction ConditionsOperation in experiment
EXAMPLE 330 N-(2,4-dimethylbenzyl)-N'-1H-indazol-4-ylurea The title compound was prepared using the procedure described in Example 317 except using <strong>[94-98-4]2,4-dimethylbenzylamine</strong> instead of 3-phenylpropylamine. 1H NMR (DMSO-(d6) δ 8.88 (s, 1H), 8.17 (s, 1H), 7.63 (d, 2H), 7.19 (m, 2H), 7.01 (m, 4H), 6.83 (bs, 1H), 4.28 (s, 2H), 2.20 (s, 3H), 2.16 (s, 3H); MS (ESI) m/z 295 (M+H)+.
EXAMPLE 330 N-(2,4-dimethylbenzyl)-N'-1H-indazol-4-ylurea The title compound was prepared using the procedure described in Example 317 except using <strong>[94-98-4]2,4-dimethylbenzylamine</strong> instead of 3-phenylpropylamine. 1H NMR (DMSO-d6) δ 8.88 (s, 1H), 8.17 (s, 1H), 7.63 (d, 2H), 7.19 (m, 2H), 7.01 (m, 4H), 6.83 (bs, 1H), 4.28 (s, 2H), 2.20 (s, 3H), 2.16 (s, 3H); MS (ESI) m/z 295 (M+H)+.
  • 44
  • [ 581813-22-1 ]
  • [ 94-98-4 ]
  • [ 581812-17-1 ]
YieldReaction ConditionsOperation in experiment
EXAMPLE 258 N-(2,4-dimethylbenzyl)-2-(5-isoquinolinyl)propanamide The title compound was prepared using the procedure described in Example 222B using <strong>[94-98-4]2,4-dimethylbenzylamine</strong> and 2-(5-isoquinolinyl)propanoic acid instead of 4-(trifluoromethoxy)benzylamine and 5-isoquinolinylacetic acid. MS (ESI+) m/z 319 (M+H)+; MS (ESI-) m/z 317 (M-H)-; 1H NMR (DMSO, 300 MHz) δ 1.52 (d, J 7.1, 3H), 2.13 (s, 3H), 2.21 (s, 3H), 4.20 (m, 2H), 4.51 (q, J 7.1, 1H), 6.88 (d, J 7.5, 1H), 6.94 (s, 1H), 6.98 (d, J 7.5, 1H), 7.82 (t, J 7.8, 1H), 7.99 (d, J 6.5, 1H), 8.21 (d, J 8.1, 1H), 8.35 (d, J 6.4, 1H), 8.44 (t, J 5.8, 1H), 8.62 (d, J 6.2, 1H), 9.57 (s, 1H).
EXAMPLE 258 N-(2,4-dimethylbenzyl)-2-(5-isoquinolinyl)propanamide The title compound was prepared using the procedure described in Example 222B using <strong>[94-98-4]2,4-dimethylbenzylamine</strong> and 2-(5-isoquinolinyl)propanoic acid instead of 4-(trifluoromethoxy)benzylamine and 5-isoquinolinylacetic acid. MS (ESI+) m/z 319 (M+H)+; MS (ESI-) m/z 317 (M-H)-; 1H NMR (DMSO, 300 MHz) δ 1.52 (d, J 7.1, 3H), 2.13 (s, 3H), 2.21 (s, 3H), 4.20 (m, 2H), 4.51 (q, J 7.1, 1H), 6.88 (d, J 7.5, 1H), 6.94 (s, 1H), 6.98 (d, J 7.5, 1H), 7.82 (t, J 7.8, 1H), 7.99 (d, J 6.5, 1H), 8.21 (d, J 8.1, 1H), 8.35 (d, J 6.4, 1H), 8.44 (t, J 5.8, 1H), 8.62 (d, J 6.2, 1H), 9.57 (s, 1H).
  • 47
  • [ 94-98-4 ]
  • [ 495-75-0 ]
  • C15H21NO4 [ No CAS ]
  • 48
  • [ 439151-75-4 ]
  • [ 94-98-4 ]
  • [ 439151-76-5 ]
  • 49
  • [ 675112-54-6 ]
  • [ 94-98-4 ]
  • N-[(2,4-dimethylphenyl)methyl]-1-ethyl-4-[(4-oxocyclohexyl)amino]-1H-pyrazolo[3,4-b]pyridine-5-carboxamide [ No CAS ]
YieldReaction ConditionsOperation in experiment
Alternative procedure for preparing Example 260: A solution of Intermediate 58 (45mg), HATU (63mg) and DIPEA (39mg) in acetonitrile [(5ML)] was stirred for 10min. A solution of <strong>[94-98-4]2,4-dimethylbenzylamine</strong> (24mg) (available from Salor; or ICN Biomedicals, Inc. ; or Synthesis, 1982,12, 1036) in acetonitrile [(LML)] was added. The reaction mixture was stirred for 18h. The solution was concentrated and the residue partitioned between ethyl acetate [(25ML)] and [0.] 5M sodium bicarbonate (20ml). The organic phase was separated, washed with water [(20ML),] dried over [NA2S04] and concentrated to leave a gum which was applied to an SPE cartridge (5g). The cartridge was eluted with ethyl acetate. Fractions containing the desired compound were combined and concentrated in vacuo to give Example 260 (32mg). LC-MS showed [MH+ =] 420; [TRET] = 3. [16MIN.] OH [(CDC13)] : 1.49 (3H, t), 2.11 (2H, m), 2.33 (3H, s), 2.35 (3H, s), 2.40 (2H, m), 2.52 (2H, m), 2.61 (2H, m), 4. [36] [(1H,] m), 4.47 (2H, q), 4. [55] (2H, d), 6.14 [(1H,] t), 7.01 + 7.18 (2H, AA'BB'), 7.04 [(1H,] s), 8.01 [(1H,] s), 8.36 [(1H,] s), 9.96 [(1H,] d).
Alternative procedure for preparing Example 260: A solution of Intermediate 58 (45mg), HATU (63mg) and DIPEA (39mg) in acetonitrile [(5ML)] was stirred for 10min. A solution of <strong>[94-98-4]2,4-dimethylbenzylamine</strong> (24mg) (available from Salor; or ICN Biomedicals, Inc. ; or Synthesis, 1982,12, 1036) in acetonitrile [(LML)] was added. The reaction mixture was stirred for 18h. The solution was concentrated and the residue partitioned between ethyl acetate [(25ML)] and 0.5M sodium bicarbonate (20ml). The organic phase was separated, washed with water [(20ML),] dried over [NA2S04] and concentrated to leave a gum which was applied to an SPE cartridge (5g). The cartridge was eluted with ethyl acetate. Fractions containing the desired compound were combined and concentrated in vacuo to give Example 260 (32mg). LC-MS showed MH+ = 420; TUT = 3. [16MIN.] [ON] [(CDC13)] : 1.49 (3H, t), 2.11 (2H, m), 2.33 (3H, s), 2.35 (3H, s), 2.40 (2H, m), 2.52 (2H, m), 2.61 (2H, m), 4. [36] [(1H,] m), 4.47 (2H, q), 4. 55 (2H, d), 6.14 [(1H,] t), 7.01 + 7. 18 (2H, AA'BB'), 7.04 [(1H,] s), 8.01 [(1H,] s), 8.36 [(1H,] s), 9.96 [(1H,] d).
  • 50
  • [ 1119252-49-1 ]
  • [ 94-98-4 ]
  • C32H31F4N3O7 [ No CAS ]
  • 51
  • [ 76742-48-8 ]
  • [ 94-98-4 ]
  • 6,8-dimethylisoquinolin-3-amine [ No CAS ]
YieldReaction ConditionsOperation in experiment
90% To a solution of methyl 2,2-diethoxyacetimidate(1.5 g, 9.3 mmol) in methanol (4.9 mL) was added (2,4dimethylphenyl)methanamine (1.2 g, 8.9 mmol) dropwise atambient temperature. The reaction flask was then placed intoa preheated oil-bath and stirred at 70 C. for 16 h, then cooledand the volatiles removed under reduced pressure. The crudematerial was added dropwise to sulfuric acid (19.7 mL) atambient temperature and stirred for 72 h. The flask was thenplaced into an ice-water bath, diluted with water (50 ml.), andslowly neutralized to pH=lO with sodium hydroxide (10 N).As the reaction mixture became basic, an orange precipitateformed. This precipitate was filtered, washed with water, anddried to afford 6,8-dimethylisoquinolin-3-amine (1.37 g, 7.95mmol, 90%).
  • 53
  • [ 2706-56-1 ]
  • [ 4755-77-5 ]
  • [ 94-98-4 ]
  • N-(2,4-dimethylbenzyl)-N'-(2-(pyridin-2-yl)ethyl)oxalamide [ No CAS ]
YieldReaction ConditionsOperation in experiment
60% Example 27 N-(2,4-dimethylbenzyl)-N'-(2-(pyridin-2-yl)ethyl)oxalamide Prepared in a similar manner to example 25 using <strong>[94-98-4](2,4-dimethylphenyl)methanamine</strong> (example 133a), ethyl oxalyl chloride, and 2-(2-pyridinyl)ethyl amine, yield 60%; m.p. 148-149 C.; m/e=312 [M+1]; 1H NMR (CDCl3): 2.28 (s, 3H); 2.30 (s, 3H); 3.05 (t, 2H); 3.76 (dd, 2H); 4.43 (d, 2H); 6.99 (m, 2H); 7.11 (d, 1H); 7.17 (m, 2H); 7.54 (s, 1H); 7.62 (m, 1H); 8.17 (s, 1H); 8.58 (d, 1H).
  • 54
  • [ 30720-25-3 ]
  • [ 94-98-4 ]
  • [ 865718-72-5 ]
  • 55
  • [ 530-93-8 ]
  • [ 94-98-4 ]
  • (2,4-dimethylbenzyl)-(1,2,3,4-tetrahydronaphthalen-2-yl)amine [ No CAS ]
  • (2,4-dimethylbenzyl)-(1,2,3,4-tetrahydronaphthalen-2-yl)amine [ No CAS ]
  • 56
  • [ 94-98-4 ]
  • [ 13276-52-3 ]
  • [ 722527-50-6 ]
YieldReaction ConditionsOperation in experiment
84.9% With N-ethyl-N,N-diisopropylamine; In propan-1-ol; at 100℃; for 4.0h; EXAMPLE 1 2-Chloro-6-(2,4-dimethylbenzylamino)purine riboside 2,4-dimethylbenzylamine ( 8.35 g; 0.05 mol) was added to a suspension of <strong>[13276-52-3]2,6-dichloropurine riboside</strong> (16.0 g; 0.05 mol) in n-propanol (100 niL) and N,N' ethyldiisopropylamine (6.44 g; 0.05 mol) was added. The reaction mixture was stirred at 100 C for 4 hours. After cooling to room temperature the precipitate was filtered off, washed with cold n-propanol (2x10 mL) and water (3x10 mL) and dried in the drying oven at 6O0C into constant weight. Yield: 6.26 g of yellowish substance (84.9%). TLC (chloroform-methanol; 85:15): one single spot; free of starting material, HPLC purity: 98+%
  • 57
  • [ 66217-79-6 ]
  • [ 94-98-4 ]
  • [ 1202705-79-0 ]
YieldReaction ConditionsOperation in experiment
81% With N-ethyl-N,N-diisopropylamine; In chloroform; at 20℃;Cooling with ice; 7-Chloro-2,2-dimethyl-4H,5H-pyrano[4,3-d][l,3]dioxin-4,5-dione (3.0 g, 13.01 mmol) was stirred in chloroform (25 mL) and cooled over an ice bath. Ν,Ν- diisopropylethylamine (2.56 ml, 14.82 mmol) in chloroform (10 mL) was added dropwise, followed by a solution of <strong>[94-98-4]2,4-dimethylbenzylamine</strong> (2.003 g, 14.82 mmol) in chloroform (15 mL). Cooling was removed and the mixture was stirred at room temperature for two hours. The solvent was evaporated and the residue was slurried in water-methanol, collected, washed with methanol then hexane and dried to give the title compound (3.97 g, 81%) 1H NMR (400 MHz, DMSO-
  • 58
  • [ 546097-79-4 ]
  • [ 94-98-4 ]
  • [ 1345713-96-3 ]
  • 59
  • 2-(2,6-dichloro-9H-purin-9-yl)-5-(hydroxymethyl)tetrahydrofuran-3,4-diol [ No CAS ]
  • [ 94-98-4 ]
  • 2-chloro-6-(2,4-dimethylbenzylamino)purine riboside [ No CAS ]
YieldReaction ConditionsOperation in experiment
84.9% With N-ethyl-N,N-diisopropylamine; In propan-1-ol; at 100℃; for 4h; <strong>[94-98-4]2,4-dimethylbenzylamine</strong> (8.35 g; 0.05 mol) was added to a suspension of 2,6-dichloropurine riboside (16.0 g; 0.05 mol) in n-propanol (100 mL) and N,N' ethyldiisopropylamine (6.44 g; 0.05 mol) was added. The reaction mixture was stirred at 100 C. for 4 hours. After cooling to room temperature the precipitate was filtered off, washed with cold n-propanol (2×10 mL) and water (3×10 mL) and dried in the drying oven at 60 C. into constant weight. Yield: 6.26 g of yellowish substance (84.9%). TLC (chloroform-methanol; 85:15): one single spot; free of starting material, HPLC purity: 98+%
  • 60
  • [ 122-78-1 ]
  • [ 94-98-4 ]
  • [ 1428269-26-4 ]
  • 61
  • Umemoto's reagent [ No CAS ]
  • [ 94-98-4 ]
  • C10H12F3N [ No CAS ]
  • 62
  • [ 94-98-4 ]
  • N-(2,4-dimethyl-6-morpholinobenzyl)-1,1,1-trifluoromethanesulfonamide [ No CAS ]
  • 63
  • 1-methyl-3-isothiocyanato-3-(prop-2-yn-1-yl)indolin-2-one [ No CAS ]
  • [ 94-98-4 ]
  • 1'-(2,4-dimethylbenzyl)-1-methyl-6'-methylene-2'-thioxo-2',3',5',6'-tetrahydro-1'H-spiro[indoline-3,4'-pyrimidin]-2-one [ No CAS ]
  • 64
  • 1-methyl-3-isothiocyanato-3-(prop-2-yn-1-yl)indolin-2-one [ No CAS ]
  • [ 94-98-4 ]
  • 2'-((3,4-dimethylbenzyl)amino)-1-methyl-6'-methylene-5',6'-dihydrospiro[indoline-3,4'-[1,3]thiazin]-2-one [ No CAS ]
  • 65
  • 8-cyano-2-methylquinolin-4-yl trifluoromethanesulfonate [ No CAS ]
  • [ 94-98-4 ]
  • 4-(2,4-dimethylbenzylamino)-2-methylquinoline-8-carbonitrile [ No CAS ]
  • 66
  • 8-cyano-2-methylquinolin-4-yl trifluoromethanesulfonate [ No CAS ]
  • [ 94-98-4 ]
  • 4-(2,4-dimethylbenzylamino)-2-methylquinoline-8-carboxamide trifluoroacetic acid [ No CAS ]
  • 67
  • [ 137-07-5 ]
  • [ 94-98-4 ]
  • [ 902086-26-4 ]
YieldReaction ConditionsOperation in experiment
79% With 2,8-dibromo-10-(4-bromophenyl)-5,5-difluoro-1,3,7,9-tetramethyl-5H-dipyrrolo[1,2-c:2′,1′-f ][1,3,2]diazaborinin-4-ium-5-uide; In acetonitrile; at 50℃; under 1500.15 Torr; for 5h;Irradiation; Green chemistry; General procedure: Amine (1 mmol), 2-aminothiophenol (2 mmol), BODIPY photosensitizer (0.01 mmol, 1.0 mol%), and acetonitrile (5 mL) were added to a dry 10-mL flask. The flask was pressurized with air (2 bar) and then heated to 50 C. The solution was then irradiated using a 35-W xenon lamp through a cutoff filter (0.72M NaNO2 aqueous solution, which is transparent for light >385nm, because lamps could emit a small amount of ultraviolet light). After the reaction was completed, the solvent was evaporated under reduced pressure. The crude product was further purified using column chromatography.
  • 68
  • [ 94-98-4 ]
  • C15H24N2Si [ No CAS ]
  • 69
  • [ 4206-67-1 ]
  • [ 94-98-4 ]
  • C13H23NSi [ No CAS ]
  • 70
  • [ 75-15-0 ]
  • [ 79-11-8 ]
  • [ 94-98-4 ]
  • 3-(2,4-dimethylbenzyl)-2-thioxothiazolidin-4-one [ No CAS ]
YieldReaction ConditionsOperation in experiment
10.60% A solution of<strong>[94-98-4](2,4-dimethylphenyl)methanamine</strong> (37.2, 1.0 g, 7.40 mmol) in diethyl ether (15 mL) under nitrogen was treated with carbon disulfide (0.56 g, 7.40 mmol) at 0 C. The suspension was stirred at 0 C for 2 h and the precipitate formed was collected by filtration, washed with diethyl ether and dried under vacuum. This solid was dissolved in ethanol (15 mL) and chloroacetic acid (37.2a, 1.04 g, 11.0 mmol) was added in one portion. The reaction mixture was heated at 90 C for 16 h. The mixture was diluted with ice-cold water (20 mL) and extracted with ethyl acetate (50 mL). The organic layer was dried over anhydrous sodium sulfate and concentrated under reduced pressure to get the crude product. The crude product was purified by silica gel (100-200 mesh) column chromatography eluting with 20% ethyl acetate in hexanes to afford 3 -(2,4-dimethylbenzyl)-2-thioxothiazolidin-4-one (37.1) as a brown solid. Yield: 0.190 g, 10.60%.
  • 71
  • [ 94-98-4 ]
  • (Z)-4-(5-((3-(2.4-dimethylbenzyl)-4-oxo-2-thioxothiazolidin-5-ylidene)methyl)furan-2-yl)benzoic acid [ No CAS ]
  • 72
  • [ 94-98-4 ]
  • 3-isothiocyanato-6,8-dimethylisoquinoline [ No CAS ]
  • 73
  • [ 94-98-4 ]
  • (2R)-N-(6,8-dimethyl-3-isoquinolinyl)-4'H-spiro[4-azabicyclo[2.2.2]octane-2,5'-[1,3]oxazol]-2'-amine trifluoroacetic acid [ No CAS ]
  • 74
  • [ 94-98-4 ]
  • trans-4'-[(2,4-dimethylbenzyl)amino]-3,4-dihydrospiro[[2]benzopyran-1,1'-cyclohexan]-3-ol [ No CAS ]
  • 75
  • [ 94-98-4 ]
  • cis-4'-[(2,4-dimethylbenzyl)amino]-3,4-dihydrospiro[[2]-benzopyran-1,1'-cyclohexan]-3-ol [ No CAS ]
  • 76
  • [ 94-98-4 ]
  • ethyl trans-2-{4'-[(2,4-dimethylbenzyl)amino]-3,4-dihydrospiro[[2]benzopyran-1,1'-cyclohexan]-3-yl}acetate [ No CAS ]
  • 77
  • [ 94-98-4 ]
  • ethyl cis-2-{4'-[(2,4-dimethylbenzyl)amino]-3,4-dihydrospiro[[2]benzopyran-1,1'-cyclohexan]-3-yl}acetate [ No CAS ]
  • 78
  • [ 94-98-4 ]
  • trans-2-{4'-[(2,4-dimethylbenzyl)amino]-3,4-dihydrospiro[[2]benzopyran-1,1'-cyclohexan]-3-yl}ethanol [ No CAS ]
  • 79
  • [ 94-98-4 ]
  • cis-2-{4'-[(2,4-dimethylbenzyl)amino]-3,4-dihydrospiro[[2]benzopyran-1,1'-cyclohexan]-3-yl}ethanol [ No CAS ]
  • 80
  • [ 94-98-4 ]
  • trans-N-(2,4-dimethylbenzyl)-3-(2-fluoroethyl)-3,4-dihydrospiro[[2]benzopyran-1,1'-cyclohexan]-4'-amine [ No CAS ]
  • 81
  • [ 94-98-4 ]
  • cis-N-(2,4-dimethylbenzyl)-3-(2-fluoroethyl)-3,4-dihydrospiro[[2]benzopyran-1,1'-cyclohexan]-4'-amine [ No CAS ]
  • 82
  • [ 1310743-77-1 ]
  • [ 94-98-4 ]
  • trans-N-(2,4-dimethylbenzyl)-3-methoxy-3,4-dihydrospiro[[2]benzopyran-1,1'-cyclohexan]-4'-amine [ No CAS ]
  • cis-N-(2,4-dimethylbenzyl)-3-methoxy-3,4-dihydrospiro[[2]benzopyran-1,1'-cyclohexane]-4'-amine [ No CAS ]
  • 83
  • 5-(2-fluoroethoxy)-3-methoxy-3,4-dihydrospiro[[2]benzopyran-1,1’-cyclohexan]-4’-one [ No CAS ]
  • [ 94-98-4 ]
  • trans-N-(2,4-dimethylbenzyl)-5-(2-fluoroethoxy)-3-methoxy-3,4-dihydrospiro[[2]benzopyran-1,1’-cyclohexan]-4’-amine [ No CAS ]
  • cis-N-(2,4-dimethylbenzyl)-5-(2-fluoroethoxy)-3-methoxy-3,4-dihydrospiro[[2]benzopyran-1,1’-cyclohexan]-4’-amine [ No CAS ]
  • 84
  • 8-(2-fluoroethoxy)-3-methoxy-3,4-dihydrospiro[[2]benzopyran-1,1’-cyclohexan]-4’-one [ No CAS ]
  • [ 94-98-4 ]
  • trans-N-(2,4-dimethylbenzyl)-8-(2-fluoroethoxy)-3-methoxy-3,4-dihydrospiro[[2]benzopyran-1,1’-cyclohexan]-4’-amine [ No CAS ]
  • cis-N-(2,4-dimethylbenzyl)-8-(2-fluoroethoxy)-3-methoxy-3,4-dihydrospiro[[2]benzopyran-1,1’-cyclohexan]-4’-amine [ No CAS ]
  • 85
  • 5-fluoro-3-methoxy-3,4-dihydrospiro[[2]benzopyran-1,1’-cyclohexan]-4’-one [ No CAS ]
  • [ 94-98-4 ]
  • trans-N-(2,4-dimethylbenzyl)-5-fluoro-3-methoxy-3,4-dihydrospiro[[2]benzopyran-1,1’-cyclohexan]-4’-amine [ No CAS ]
  • cis-N-(2,4-dimethylbenzyl)-5-fluoro-3-methoxy-3,4-dihydrospiro[[2]benzopyran-1,1’-cyclohexan]-4’-amine [ No CAS ]
  • 86
  • 8-fluoro-3-methoxy-3,4-dihydrospiro[[2]benzopyran-1,1’-cyclohexan]-4’-one [ No CAS ]
  • [ 94-98-4 ]
  • trans-N-(2,4-dimethylbenzyl)-8-fluoro-3-methoxy-3,4-dihydrospiro[[2]benzopyran-1,1’-cyclohexan]-4’-amine [ No CAS ]
  • cis-N-(2,4-dimethylbenzyl)-8-fluoro-3-methoxy-3,4-dihydrospiro[[2]benzopyran-1,1’-cyclohexan]-4’-amine [ No CAS ]
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