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[ CAS No. 102-05-6 ] {[proInfo.proName]}

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Chemical Structure| 102-05-6
Chemical Structure| 102-05-6
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Product Details of [ 102-05-6 ]

CAS No. :102-05-6 MDL No. :MFCD00022018
Formula : C15H17N Boiling Point : -
Linear Structure Formula :- InChI Key :WYZDCUGWXKHESN-UHFFFAOYSA-N
M.W : 211.30 Pubchem ID :21583
Synonyms :

Calculated chemistry of [ 102-05-6 ]

Physicochemical Properties

Num. heavy atoms : 16
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.2
Num. rotatable bonds : 4
Num. H-bond acceptors : 1.0
Num. H-bond donors : 0.0
Molar Refractivity : 68.41
TPSA : 3.24 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : No
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.13 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.85
Log Po/w (XLOGP3) : 3.47
Log Po/w (WLOGP) : 3.01
Log Po/w (MLOGP) : 3.6
Log Po/w (SILICOS-IT) : 3.36
Consensus Log Po/w : 3.26

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -3.63
Solubility : 0.0499 mg/ml ; 0.000236 mol/l
Class : Soluble
Log S (Ali) : -3.22
Solubility : 0.127 mg/ml ; 0.000602 mol/l
Class : Soluble
Log S (SILICOS-IT) : -5.45
Solubility : 0.000743 mg/ml ; 0.00000352 mol/l
Class : Moderately soluble

Medicinal Chemistry

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

Safety of [ 102-05-6 ]

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

Application In Synthesis of [ 102-05-6 ]

* 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 [ 102-05-6 ]

[ 102-05-6 ] Synthesis Path-Downstream   1~85

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  • methyl-bis-(3-nitro-benzyl)-amine [ No CAS ]
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  • dibenzyl-methyl-amine; pentachloroaurate (III) [ No CAS ]
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YieldReaction ConditionsOperation in experiment
76% palladium-carbon catalyst; In methanol; Synthetic Example 41 N,N-dibenzylamine (4.0 ml) was dissolved into methanol (30.0 ml) and 35% formalin (2.1 ml) was added dropwise to the solution. This solution was added to a suspension of 5% palladium-carbon catalyst (502.9 mg) in methanol (10.0 ml) and stirred for 16 hours under a hydrogen atmosphere. The reaction mixture was filtered and concentrated to dryness under reduced pressure, thus obtaining crude N,N-dibenzylmethylamine (4.3 g). The crude product was distilled by a Kugel Roar (2 x 10-1 mmHg, 170C) to obtain colorless oil of N,N-dibenzyl-N-methylamine (3.34 g, 76%).
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  • Methyl-dibenzyl-but-2-inyl-ammonium [ No CAS ]
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  • sodium amalgam [ No CAS ]
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  • <i>N</i>,<i>N</i>'-dibenzyl-2,2-dichloro-<i>N</i>,<i>N</i>'-dimethyl-2λ5-[1,3,5,2]triazaphosphinine-4,6-diamine [ No CAS ]
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  • (C5H5)2(Cl)Zr{trans-CH=CH[CH2]4OSi(CH3)2(t-Bu)} [ No CAS ]
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YieldReaction ConditionsOperation in experiment
100% With dirhodium tetraacetate; carbon monoxide; In tetrahydrofuran; water; at 140℃; under 15001.5 Torr; for 12h;Autoclave; Example 5 0.40 mg of Rh2(OAc)4 was put. Then 21 muIota_ of N-methyl-N-benzylamine were added. 0.1 mL of THF (5.7 ppm of water) was added. 18 mu of benzaldehyde were added. The pressure of CO was 20 bar. The autoclave was heated to 140 C. After 12 h, the reaction mixture was cooled down to room temperature and the pressure was released. 93% yield. 1 H NMR (500 MHz, CDCI3) ppm 7.10-7.33 (m, 10H), 3.44 (s, 4H), 2.10 (s, 3H). 13C NMR (125 MHz, CDCI3) ppm 42.2, 61 .8, 126.9, 128.2, 128.9, 139.2
93% With dirhodium tetraacetate; carbon monoxide; In tetrahydrofuran; water; at 140℃; under 15001.5 Torr; for 12h; Example 5 0.40 mg of Rh2(OAc)4 was put. Then 21 muIota_ of N-methyl-N-benzylamine were added. 0.1 mL of THF (5.7 ppm of water) was added. 18 mu of benzaldehyde were added. The pressure of CO was 20 bar. The autoclave was heated to 140 C. After 12 h, the reaction mixture was cooled down to room temperature and the pressure was released. 93% yield. 1 H NMR (500 MHz, CDCI3) ppm 7.10-7.33 (m, 10H), 3.44 (s, 4H), 2.10 (s, 3H). 13C NMR (125 MHz, CDCI3) ppm 42.2, 61 .8, 126.9, 128.2, 128.9, 139.2
81%Chromat. With hydrogen; In water; at 80℃; under 22502.3 Torr; for 8h;Inert atmosphere; Autoclave; Green chemistry; General procedure: To a 100 mL autoclave were added aldehyde (2.5 mmol) and amine (2.5 mmol) results the formation of imine, then catalyst(1 mol%), and water (15 mL) were added and reactor was closed. The reactor was then purged 3 times with nitrogen and finally reaction mixture was pressurized to 30 bar of hydrogen pressure. The reactor was heated to 80 C and stirred for 8 h at 500 rpm. After completion, the reactor was cooled to room temperature and the remaining hydrogen gas was carefully removed. The catalyst was separated from reaction mixture by using magnet. The product from aqueous phase was extracted with ethyl acetate. The ethyl acetate layer wase vaporated in vacuum by rotary vapour to obtain the product. All the products are well known in literature and were confirmed by GC (Perkin Elmer, Clarus 400) (BP-10 GC column, 30 m × 0.32 mm ID, film thickness 0.25 mm) and GCMS (Shimadzu GC-MS QP 2010)
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YieldReaction ConditionsOperation in experiment
77% o - (Lambda/-Benzyl-Lambda/-methylamino)methyl-benzaldehyde (19) f-Butyllithium (10.0 ml, 1.7 M, 17.0 mmol) was slowly added drop-wise to a stirred solution of 18 (3.00 g, 14.2 mmol) in anhydrous diethyl ether (100 ml) at -78 0C under an atmosphere of nitrogen. The mixture was warmed up to 0 0C and allowed to stir until the colour of the mixture changed from orange to pale-yellow and a white precipitate of the lithium-salt had formed. Anhydrous DMF (1.1 ml, 14.3 mmol) was then slowly added drop-wise at 0 0C and the reaction slowly warmed to room temperature while stirring for 3 hours after which time the reaction mixture was clear of precipitate. Diethyl ether was evaporated off on a rotary evaporator, the resulting solid worked up with deionised water and the product extracted into ethyl acetate (3 x 100 ml). The organic extracts were dried over anhydrous MgSO4 and the solvent removed under reduced pressure to give a crude product (3.2 g), which was chromatographed on silica-gel using mixtures of ethyl acetate: hexane (0:100) to (5: 95) as eluent. The product was dried in vacuo to give a yellow oil, 19, (2.61 g, 77%): IR (CHCI3) vmax (cm"1) 3066, 3029, 3010, 2949, 2880, 2843, 2793, 1689 (C=O), 1600 (Arc=c); 1H NMR (CDCI3, 300 MHz) delta 10.42 (1 H, s), 7.92 (1 H, dd, J = 1.5, 7.5 Hz), 7.50 - 7.23 (8H, m), 3.84 (2H, s), 3.53 (2H, s), 2.13 (3H, s);13C NMR (CDCI3, 75 MHz) delta 192.0, 141.7 (IV)1 138.5 (IV), 134.9 (IV), 133.0, 130.4, 128.9, 128.8 (2C), 128.1 (2C), 127.6, 127.0, 61.8, 58.9, 41.6; HRMS (ES): Found 239.13034 (M+): C16H17NO (M+) requires 239.13101.
77% t-Butyllithium (10.0 mL, 1.7 M, 17.0 mmol) was slowly added drop-wise to a stirred solution of 11(o)a (3.00 g, 14.2 mmol) in anhydrous diethyl ether (100 mL) at -78 C under an atmosphere of nitrogen. The mixture was warmed up to 0 C and allowed to stir until the colour of the mixture changed from orange to pale-yellow and a white precipitate of the lithium-salt had formed. Anhydrous DMF (1.1 mL, 14.3 mmol) was then slowly added drop-wise at 0 C and the reaction slowly warmed to room temperature while stirring for 3 h after which time the reaction mixture was clear of precipitate. Diethyl ether was evaporated off on a rotary evaporator, the resulting solid worked up with deionised water and the product extracted into ethyl acetate (3 × 100 mL). The organic extracts were dried over anhydrous MgSO4 and the solvent removed under reduced pressure to give a crude product (3.2 g), which was chromatographed on silica-gel using mixtures of ethyl acetate:hexane (0:100) to (5: 95) as eluent. The product was dried in vacuo to give a yellow oil, 11(o)b, (2.61 g, 77%): IR (CHCl3) numax (cm-1) 3066, 3029, 3010, 2949, 2880, 2843, 2793, 1689 (C]O), 1600 (ArCC); 1H NMR (CDCl3, 300 MHz) delta 10.42 (1H, s, H-1), 7.92 (1H, dd, J = 1.5, 7.5 Hz, H-7), 7.50-7.23 (8H, m, ArH), 3.84 (2H, s, H-8), 3.53 (2H, s, H-10), 2.13 (3H, s, N-CH3); 13C NMR (CDCl3, 75 MHz) delta 192.0 (C-1), 141.7 (Arqu), 138.5 (Arqu), 134.9 (Arqu), 133.0 (ArC-H), 130.4 (C-4), 128.9 (C-7), 128.8 (C-12/16), 128.1 (C-13/15), 127.6 (ArC-H), 127.0 (ArC-H), 61.8 (C-10), 58.9 (C-8), 41.6 (N-CH3); HRMS (ES): Found 239.1303 (M+): C16H17NO (M+) requires 239.1310.
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YieldReaction ConditionsOperation in experiment
87% With bis[dichloro(pentamethylcyclopentadienyl)iridium(III)]; potassium hydroxide; In toluene; at 110℃;Inert atmosphere; General procedure: To a solution of [Cp*IrCl2]2 (0.0075 mmol), glycine (2c, 0.5mmol), and KOH (0.15 mmol) in toluene (3 mL) under an atmosphere of argon was added alcohol 1 (1.0 mmol). The resulting mixture was stirred at 110 C for a certain period of time. The reaction mixture was cooled to r.t., and H2O (5mL) was then added. The resulting solution was extracted with EtOAc. Purification on silicon gel afforded the desired products 4.
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  • N,N-dibenzyl-2-(3-phenyl-1-tosyl-1H-pyrazol-5-yl)ethanamine [ No CAS ]
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