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[ CAS No. 91-99-6 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 91-99-6
Chemical Structure| 91-99-6
Chemical Structure| 91-99-6
Structure of 91-99-6 * Storage: {[proInfo.prStorage]}
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Product Details of [ 91-99-6 ]

CAS No. :91-99-6 MDL No. :MFCD00020578
Formula : C11H17NO2 Boiling Point : -
Linear Structure Formula :- InChI Key :VMNDRLYLEVCGAG-UHFFFAOYSA-N
M.W : 195.26 Pubchem ID :7073
Synonyms :

Calculated chemistry of [ 91-99-6 ]

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.45
Num. rotatable bonds : 5
Num. H-bond acceptors : 2.0
Num. H-bond donors : 2.0
Molar Refractivity : 57.55
TPSA : 43.7 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.48 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.03
Log Po/w (XLOGP3) : 1.43
Log Po/w (WLOGP) : 0.79
Log Po/w (MLOGP) : 1.24
Log Po/w (SILICOS-IT) : 1.36
Consensus Log Po/w : 1.37

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.94
Solubility : 2.25 mg/ml ; 0.0115 mol/l
Class : Very soluble
Log S (Ali) : -1.95
Solubility : 2.18 mg/ml ; 0.0111 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.59
Solubility : 0.497 mg/ml ; 0.00255 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.29

Safety of [ 91-99-6 ]

Signal Word:Danger Class:8
Precautionary Statements:P273-P280-P305+P351+P338-P501 UN#:1759
Hazard Statements:H318-H412 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 91-99-6 ]

* 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 [ 91-99-6 ]

[ 91-99-6 ] Synthesis Path-Downstream   1~57

  • 2
  • [ 14368-49-1 ]
  • [ 91-99-6 ]
  • [ 104226-21-3 ]
  • 4
  • [ 91-99-6 ]
  • [ 857007-45-5 ]
  • 5
  • [ 91-99-6 ]
  • [ 7025-91-4 ]
  • 6
  • [ 91-99-6 ]
  • [ 123-62-6 ]
  • [ 83090-74-8 ]
  • 7
  • [ 108-44-1 ]
  • [ 107-07-3 ]
  • [ 91-99-6 ]
  • 19
  • [ 91-99-6 ]
  • [ 112-26-5 ]
  • 1-(3-methylphenyl)-4,7,10,13-tetraoxa-1-azacyclopentadecane [ No CAS ]
  • 20
  • [ 91-99-6 ]
  • [ 10409-78-6 ]
  • [ 80751-18-4 ]
  • 21
  • [ 1603-91-4 ]
  • [ 91-99-6 ]
  • 2-{(2-Hydroxy-ethyl)-[3-methyl-4-(4-methyl-thiazol-2-ylazo)-phenyl]-amino}-ethanol [ No CAS ]
  • 22
  • [ 121-01-7 ]
  • [ 91-99-6 ]
  • 2-{(2-Hydroxy-ethyl)-[3-methyl-4-(4-nitro-2-trifluoromethyl-phenylazo)-phenyl]-amino}-ethanol [ No CAS ]
  • 23
  • [ 91-99-6 ]
  • [ 654-70-6 ]
  • 4-{4-[Bis-(2-hydroxy-ethyl)-amino]-2-methyl-phenylazo}-2-trifluoromethyl-benzonitrile [ No CAS ]
  • 24
  • [ 91-99-6 ]
  • [ 400-98-6 ]
  • 2-{(2-Hydroxy-ethyl)-[3-methyl-4-(2-nitro-4-trifluoromethyl-phenylazo)-phenyl]-amino}-ethanol [ No CAS ]
  • 25
  • [ 91-99-6 ]
  • [ 873-74-5 ]
  • 4-{4-[Bis-(2-hydroxy-ethyl)-amino]-2-methyl-phenylazo}-benzonitrile [ No CAS ]
  • 26
  • [ 91-99-6 ]
  • diazotized 4-nitro-2-fluoromethyl-aniline [ No CAS ]
  • [ 861-29-0 ]
  • 27
  • [ 91-99-6 ]
  • diazotized 2-nitro-4-trifluoromethyl-aniline [ No CAS ]
  • [ 861-33-6 ]
YieldReaction ConditionsOperation in experiment
Compounds of formula IV which may be mentioned are: ... N-hydroxyethyl-N-butylaniline, N-2-hydroxypropyl-N-ethylaniline, N-2-hydroxypropyl-N-2-cyanoethylaniline, N,N-di-2-hydroxyethylaniline, N,N-di-2-hydroxyethyl-m-toluidine, N,N-di-2-hydroxethyl-m-chloraniline, N,N-di-2-hydroxyethyl-o-chloraniline, N,N-di-2-hydroxypropyl-o-toluidine, ...
at 80 - 85℃; General procedure: The temperature of the microreactor was maintained at 80 to 85 C, injection pump -1, -2, 46.5 g of aniline and 44 g of ethylene oxide, respectively, were added to the microreactor, the flow rate of the syringe pump -1 was 10 mL / min, the flow rate of the syringe pump-2 was 11 mL / min. The reaction was complete, yielding 90.5 g (HPLC: 98.5%) of N,N-dihydroxyethylaniline.
  • 31
  • [ 91-99-6 ]
  • diazotized 3-<2-chloro-ethanesulfonyl>-aniline [ No CAS ]
  • [ 122315-05-3 ]
  • 32
  • [ 91-99-6 ]
  • [ 106-49-0 ]
  • 3-methyl-4-(4'-toluylazo)-N,N-bis(2-hydroxyethyl)aniline [ No CAS ]
  • 33
  • [ 91-99-6 ]
  • [ 99-92-3 ]
  • 3-methyl-4-(4'-acetylmethylphenylazo)-N,N-bis(2-hydroxyethyl)aniline [ No CAS ]
  • 34
  • [ 91-99-6 ]
  • [ 100-01-6 ]
  • 3-methyl-4-(4'-nitrophenylazo)-N,N-bis(2-hydroxyethyl)aniline [ No CAS ]
  • 35
  • [ 91-99-6 ]
  • [ 619-45-4 ]
  • 3-methyl-4-(4'-carboxymethylphenylazo)-N,N-bis(2-hydroxyethyl)aniline [ No CAS ]
  • 36
  • [ 91-99-6 ]
  • [ 102300-80-1 ]
  • 2-((2-hydroxy-ethyl)-{3-methyl-4-[5-nitro-4-(4-nitro-phenyl)-thiazol-2-ylazo]-phenyl}-amino)-ethanol [ No CAS ]
  • 37
  • [ 91-99-6 ]
  • [ 34832-91-2 ]
  • [ 765299-04-5 ]
  • 38
  • [ 91-99-6 ]
  • [ 98-59-9 ]
  • [ 15314-37-1 ]
YieldReaction ConditionsOperation in experiment
With triethylamine; In dichloromethane; at 0℃;Cooling in refrigerator; EXAMPLE 1 (2S)-3-{4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)-ethoxy]-phenyl}-2-(4-m-tolyl-piperazin-1-yl)-propionic acid At 0 C. and under the protection of N2, <strong>[91-99-6]2,2'-(m-tolylazanediyl)diethanol</strong> (1.0 g, 5.13 mmol), p-toluene sulfonyl chloride (2.0 g, 10.53 mmol) and triethylamine (1.1 g, 10.89 mmol) were mixed and dissolved in anhydrous CH2Cl2 with stirring for 30 min and then put in a refrigerator overnight. The reaction mixture was washed with water and saturated brine, and dried over anhydrous sodium sulfate. After concentration, a suitable amount of ethanol was added to the residue, followed by naturally standing to give 0.9 g of a white solid. The white solid as above obtained, Intermediate 3A (0.6 g, 1.58 mmol) and NaHCO3 (0.27 g, 3.21 mmol) were mixed in HMPA (4 mL), and reacted by heating to 134 C. for 4 h. The reaction mixture was separated by silica gel column chromatography (using n-hexane/EtOAc (5/1) as an eluent), and concentrated to give a colorless heavy-bodied matter. The heavy-bodied matter was dissolved in THF, to which excessive 1N LiOH aqueous solution was added dropwise, before stirring at room temperature overnight. The resulting solution was acidified to pH 2-3 with 2N diluted HCl solution, and extracted for three times with CHCl3. The organic layer was dried over anhydrous Na2SO4, concentrated and then recrystallized with anhydrous ethanol to give 0.54 g of a white solid with a yield of 20% and mp of 205207 C. MS[M]+=525.4 m/e; 1H-NMR (400 MHz, DMSO-d6), delta 7.957.90 (m, 2H), 7.557.45 (m, 3H), 7.207.04 (m, 3H), 6.906.58 (m, 5H), 4.18 (t, 2H, J=6.6 Hz), 3.453.44 (m, 1H), 3.203.00 (m, 4H), 2.90 (t, 2H), 2.902.64 (m, 6H), 2.35 (s, 3H), 2.22 (s, 3H).
  • 39
  • [ 91-99-6 ]
  • [ 104226-21-3 ]
  • 40
  • [ 91-99-6 ]
  • 9-<2-methyl,4-(4,7,10,13-tetraoxa-1-azacyclopentadecyl)-phenyl>-10-methylacridinium perchlorate [ No CAS ]
  • 41
  • [ 91-99-6 ]
  • <i>N</i>,<i>N</i>-bis-(2-iodo-ethyl)-<i>m</i>-toluidine [ No CAS ]
  • 44
  • [ 91-99-6 ]
  • [ 41808-35-9 ]
  • [ 184769-40-2 ]
YieldReaction ConditionsOperation in experiment
67% Step 1: 5-((4-(Bis(2-hydroxyethyl)amino)-2-methylphenyl)diazenyl)-3- methylisothiazole-4-carbonitrile5-Amino-4-cyano-3-methylisothiazole (2.09 g, 0.015 mol) is stirred in sulfuric acid (9 ml) for 15 min. Propionic acid (6 ml) and acetic acid (12 ml) are added and the mixture is cooled to 0-5C. Nitrosyl sulphuric acid (4.75 g, 0.015 mol) is added dropwise at <5C and the mixture is stirred at <5C for a further 30 minutes. The diazonium salt mixture is then added to a stirred mixture of 2,2'-(^-tolylazanediyl)diethanol in ice/water/acetone containing 100mg of sulfamic acid. The product crystallised from the reaction mixture and is recrystallised from aqueous methylated spirits to give intermediate compound 1 as a purple solid (3.5 g, 67%). Amax (EtOAc) 542nm, £max 48,000, ½ band width 94 nm.
  • 45
  • [ 91-99-6 ]
  • [ 41808-35-9 ]
  • [ 1357264-51-7 ]
  • 46
  • [ 91-99-6 ]
  • [ 88-95-9 ]
  • [ 1428438-46-3 ]
  • 47
  • [ 49853-00-1 ]
  • [ 91-99-6 ]
  • [ 1439365-40-8 ]
YieldReaction ConditionsOperation in experiment
54% 2,5-Diethoxy-4-((4-nitrophenyl)diazenyl)aniline (3.3 g, 10 mmol) is stirred in NMP (45 ml) and warmed to 60C to dissolve. The solution is then cooled with stirring to 5C, giving a thick fine precipitate. Nitrosylsulfuric acid (40% w/w) (3.2 g, 0 mmol) is added. The solution is stirred for a further 2 hours at room temperature. A/,N-dihydroxyethyl-m-toluidine (1.95 g, 10 mmol) and sulfamic acid (0.5 g) are dissolved in a mixture of butanol/water, and the prepared diazonium salt solution is then added. The mixture is stirred overnight, allowing it to warm to room temperature. The black solid is filtered-off and dried (4.6 g, 85%). The solid is purified further by dissolution in ethyl cellosolve (200 ml) at 100C, followed by dropwise addition of water ( 00 ml). On cooling, a precipitate is formed, which is filtered-off, washed with water, IMS and dried to give a fine blue-black solid (2.9 g, 54%).
54% 2,5-Diethoxy-4-((4-nitrophenyl)diazenyl)aniline (3.3 g, 10 mmol) is stirred inNMP (45 ml) and warmed to 60C to dissolve. The solution is then cooledwith stirring to 5C, giving a thick fine precipitate. Nitrosylsulfuric acid (40%w/w) (3.2 g, 10 mmol) is added. The solution is stirred for a further 2 hoursat room temperature. <strong>[91-99-6]N,N-dihydroxyethyl-m-toluidine</strong> (1.95 g, 10 mmol) andsulfamic acid (0.5 g) are dissolved in a mixture of butanol/water, and theprepared diazonium salt solution is then added. The mixture is stirredovernight, allowing it to warm to room temperature. The black solid isfiltered-off and dried(4.6 g, 85%). The solid is purified further by dissolution in ethyl cellosolve (200 ml) at 1 00C, followed by dropwise addition of water (1 00 ml). Oncooling, a precipitate is formed, which is filtered-off, washed with water, IMSand dried to give a fine blue-black solid (2.9 g, 54%).
  • 48
  • [ 1440810-08-1 ]
  • [ 91-99-6 ]
  • [ 1439365-44-2 ]
YieldReaction ConditionsOperation in experiment
72% 4-((2,4-Dinitrophenyl)diazenyl)-2,5-bis(2-ethylhexyloxy)aniline (0.54 g, 1 mmol) is dissolved in NMP (10 ml) and to this is added 40% (w/w) nitrosyl sulfuric acid in sulfuric acid (0.38 g, 1.2 mmol). After 30 minutes, the mixtureis added to a solution of <strong>[91-99-6]2,2'-(m-tolylazanediyl)diethanol</strong> (0.20 g, 1 mmol) and sulfamic acid (0.5 g) in IMS (100 ml). A dark oily solid separates immediately. After stirring overnight, the aqueous supernatant is decanted off, the oily solid washed with further water, then dried at 40C. The pure title compound is acquired as a blue-black solid after multiple purifications over silica gel, eluting with dichloromethane containing an increasing concentration of ethyl acetate (0.54 g, 72%).
72% 4-((2,4-Dinitrophenyl)diazenyl)-2,5-bis(2-ethylhexyloxy)aniline (0.54 g,1 mmol) is dissolved in NMP (1 0 ml) and to this is added 40% (w/w) nitrosyl5 sulfuric acid in sulfuric acid (0.38 g, 1.2 mmol). After 30 minutes, the mixtureis added to a solution of <strong>[91-99-6]2,2'-(m-tolylazanediyl)diethanol</strong> (0.20 g, 1 mmol)and sulfamic acid (0.5 g) in IMS (1 00 ml). A dark oily solid separatesimmediately. After stirring overnight, the aqueous supernatant is decanted off, 'the oily solid washed with further water, then dried at 40C. The puretitle compound is acquired as a blue-black solid after multiple purificationsover silica gel, eluting with dichloromethane containing an increasingconcentration of ethyl acetate (0.54 g, 72%).
72% 4-((2,4-Dinitrophenyl)diazenyl)-2,5-bis(2-ethylhexyloxy)aniline (0.54 g, 1 mmol) is dissolved in NMP (10 ml) and to this is added 40% (w/w) nitrosyl sulfuric acid in sulfuric acid (0.38 g, 1.2 mmol). After 30 minutes, the mixture is added to a solution of 2,2?-(m-tolylazanediyl)diethanol (0.20 g, 1 mmol) and sulfamic acid (0.5 g) in IMS (100 ml). A dark oily solid separates immediately. After stirring overnight, the aqueous supernatant is decanted off, the oily solid washed with further water, then dried at 40 C. The pure title compound is acquired as a blue-black solid after multiple purifications over silica gel, eluting with dichloromethane containing an increasing concentration of ethyl acetate (0.54 g, 72%).
  • 49
  • [ 91-99-6 ]
  • [ 1439365-43-1 ]
  • [ 1439365-44-2 ]
YieldReaction ConditionsOperation in experiment
72% 4-((2,4-Dinitrophenyl)diazenyl)-2,5-bis(2-ethylhexyloxy)aniline (0.54 g, 1 mmol) is dissolved in NMP (10 ml) and to this is added 40% (w/w) nitrosyl sulfuric acid in sulfuric acid (0.38 g, 1.2 mmol). After 30 minutes, the mixture is added to a solution of 2,2'-(rr7-tolylazanediyl)diethanol (0.20 g, 1 mmol) and sulfamic acid (0.5 g) in IMS (100 ml). A dark oily solid separates immediately. After stirring overnight, the aqueous supernatant is decanted off, the oily solid washed with further water, then dried at 40C. The pure title compound is acquired as a blue-black solid after multiple purifications over silica gel, eluting with dichloromethane containing an increasing concentration of ethyl acetate (0.54 g, 72%).
72% 4-((2,4-Dinitrophenyl)diazenyl)-2,5-bis(2-ethylhexyloxy)aniline (0.54 g, 1 mmol) is dissolved in NMP (10 ml) and to this is added 40% (w/w) nitrosyl sulfuric acid in sulfuric acid (0.38 g, 1.2 mmol). After 30 minutes, the mixture is added to a solution of <strong>[91-99-6]2,2'-(m-tolylazanediyl)diethanol</strong> (0.20 g, 1 mmol) and sulfamic acid (0.5 g) in IMS (100 ml). A dark oily solid separates immediately. After stirring overnight, the aqueous supernatant is decanted off, the oily solid washed with further water, then dried at 40 C. The pure title compound is acquired as a blue-black solid after multiple purifications over silica gel, eluting with dichloromethane containing an increasing concentration of ethyl acetate (0.54 g, 72%).
  • 50
  • [ 1273-94-5 ]
  • [ 91-99-6 ]
  • 1,1'-ferrocene-dicarboxyl-[(3-methylphenyl)-imino]di-2,1-ethanediyl} [ No CAS ]
YieldReaction ConditionsOperation in experiment
45% In pyridine; dichloromethane; at 20℃; for 24h; General procedure: 1,10-Ferrocene-di(carbonyl chloride) (1.0 g,3 mmol) was added dropwise over 8 h to a mixture ofthe diols (3 mmol), dry DCM (800 mL), and 0.5 mL temperature.Stirring lasted for one day at room temperaturefollowed by refluxing for 4 h (monitored by TLC).About 700mL of the solvent was evaporated and theresidual solution was washed with 50 mL of waterthree times and dried over anhydrous MgSO4. Uponfiltration the solvent was removed to give a crudeproduct. Column chromatography on silica gel (petroleumether : ethyl acetate : dichloromethane 8 : 2 : 1)afforded ester ferrocenophane.
45% With pyridine; In dichloromethane; at 20℃;Reflux; General procedure: 1,10-Ferrocene-di(carbonyl chloride) (1.0 g, 3 mmol) were added dropwiseover 8 h to a stirring mixture of The dihydric alcohols (3 mmol), 800 mL of dry DCM,and 0.5mL (6mmol) of pyridine at room temperature. Themixture was stirred for one day atroom temperature and then refluxed for another 4 h (monitored by thin-layer chromatography,TLC). About 700 mL of the solvent was evaporated, and the residual solution was washedwith 50 mL of water three times and dried over anhydrous MgSO4. After filtered, the solvent was removed to leaving a crude product. Column chromatography on silica gel (petroleumether: ethyl acetate: dichloromethane = 8:2:1) afforded ester ferrocenophane
  • 51
  • [ 91-99-6 ]
  • C23H35N3O5 [ No CAS ]
  • 52
  • [ 91-99-6 ]
  • C23H43N3O5 [ No CAS ]
  • 53
  • [ 91-99-6 ]
  • C47H77N3O11(2-)*2Na(1+) [ No CAS ]
  • 54
  • [ 91-99-6 ]
  • C21H31N3O5 [ No CAS ]
  • 55
  • [ 91-99-6 ]
  • C55H82N6O13S2(2-)*2Na(1+) [ No CAS ]
  • 56
  • [ 91-99-6 ]
  • C54H79N7O11S(2-)*2Na(1+) [ No CAS ]
  • 57
  • [ 75-21-8 ]
  • [ 91-99-6 ]
  • C17H29NO5 [ No CAS ]
YieldReaction ConditionsOperation in experiment
With potassium hydroxide; In toluene; To a solution of 195 g (approximately 1.0 mole) of N,N-Bis(2-hydroxyethyl)-meta-toluidine 1 (available for purchase form TCI America, Portland, Oreg., 97203 USA) in 200 mL of toluene is added 3 g potassium hydroxide. Thereafter 132 g (3.0 moles) of ethylene oxide is charged to the reaction which is allowed to proceed by means of well known ethoxylation procedures. The toluene is removed under reduced pressure to leave the ethoxylated meta-toluidine 2.
With potassium hydroxide; In toluene; Example 1 Dye Synthesis Synthesis of propylene amido coupler 6 and ethylene amido coupler 9. 1 2 To a solution of 195 g (approximately 1.0 mole) of N,N-Bis(2-hydroxyethyl)-meto-toluidine 1 (available for purchase form TCI America, Portland, OR, 97203 USA ) in 200 mL of toluene is added 3 g potassium hydroxide. Thereafter 132 g (3.0 moles) of ethylene oxide is charged to the reaction which is allowed to proceed by means of well known ethoxylation procedures. The toluene is removed under reduced pressure to leave the ethoxylated meto-toluidine 2.
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