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[ CAS No. 861306-04-9 ] {[proInfo.proName]}

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Chemical Structure| 861306-04-9
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Product Details of [ 861306-04-9 ]

CAS No. :861306-04-9 MDL No. :MFCD09701221
Formula : C8H9NO3 Boiling Point : -
Linear Structure Formula :- InChI Key :ZBQFWVIYNLHFMO-UHFFFAOYSA-N
M.W : 167.16 Pubchem ID :19849158
Synonyms :

Calculated chemistry of [ 861306-04-9 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.12
Num. rotatable bonds : 2
Num. H-bond acceptors : 3.0
Num. H-bond donors : 2.0
Molar Refractivity : 44.3
TPSA : 72.55 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.79 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.06
Log Po/w (XLOGP3) : 0.74
Log Po/w (WLOGP) : 0.98
Log Po/w (MLOGP) : -0.37
Log Po/w (SILICOS-IT) : 0.5
Consensus Log Po/w : 0.58

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.85

Water Solubility

Log S (ESOL) : -1.58
Solubility : 4.39 mg/ml ; 0.0263 mol/l
Class : Very soluble
Log S (Ali) : -1.84
Solubility : 2.4 mg/ml ; 0.0144 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.53
Solubility : 4.91 mg/ml ; 0.0294 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.28

Safety of [ 861306-04-9 ]

Signal Word:Warning Class:
Precautionary Statements:P280-P305+P351+P338 UN#:
Hazard Statements:H302 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 861306-04-9 ]

* 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 [ 861306-04-9 ]

[ 861306-04-9 ] Synthesis Path-Downstream   1~79

  • 1
  • barium salt of/the/ 3-nitro-2-methoxy-benzoic acid [ No CAS ]
  • [ 861306-04-9 ]
  • 2
  • [ 60541-89-1 ]
  • [ 861306-04-9 ]
YieldReaction ConditionsOperation in experiment
99% With hydrogen;palladium dihydroxide; In methanol; under 2327.23 Torr; for 4h; To a solution of 2 (25 g, 90.6 mmol) in methanol (80 mL) under nitrogen atmosphere was added Pd(OH)2 on carbon (20%, 1.5 g). The reaction vessel was charged with hydrogen gas and shaken at 45 psi for 4 hours. The mixture was filtered through celite and concentrated to give 3 (15 g, 99%) as a yellow oil.
  • 3
  • [ 861306-04-9 ]
  • [ 879498-16-5 ]
YieldReaction ConditionsOperation in experiment
30% To a solution of 3 (7.5 g, 45 mmol) in 6N HCl (30 mL) and ethanol (60 mL) at -0 C. was added a solution of NaNO2 (3.3 g, 48 mmol) in water (10 mL) dropwisely to keep the internal temperature below 5 C. After the addition, NaI (7 g, 48 mmol) was added. The reaction mixture was stirred at 0 C. for 1 hour, then at room temperature for 16 hours before it was poured into water. The white precipitate was filtered and rinsed with water to give 4 (3.7 g, 30%) as a white solid.
  • 4
  • [ 912577-35-6 ]
  • [ 861306-04-9 ]
  • 5
  • [ 861306-04-9 ]
  • [ 2258-42-6 ]
  • 3-formamido-2-methoxybenzoic acid [ No CAS ]
  • 6
  • [ 861306-04-9 ]
  • [ 5129-24-8 ]
  • 7
  • 3-amino-2-methoxy-5-(octyloxy)benzoic acid [ No CAS ]
  • [ 861306-04-9 ]
  • [ 1068432-37-0 ]
  • C48H51N5O10 [ No CAS ]
  • C56H67N5O10 [ No CAS ]
  • C56H67N5O10 [ No CAS ]
  • C64H83N5O10 [ No CAS ]
  • C64H83N5O10 [ No CAS ]
  • C72H99N5O10 [ No CAS ]
  • C80H115N5O10 [ No CAS ]
  • 9
  • [ 861306-04-9 ]
  • [ 1068432-37-0 ]
  • 11
  • [ 861306-04-9 ]
  • [ 1068432-37-0 ]
  • [ 1291056-36-4 ]
  • [ 1310367-64-6 ]
  • 12
  • [ 861306-04-9 ]
  • [ 5231-87-8 ]
  • [ 1383453-49-3 ]
YieldReaction ConditionsOperation in experiment
Synthesis of Example 31A mixture of 3-amino-2-methoxy-benzoic acid (500 mg, 2.99 mmol), 3,4-diethoxy-cyclobut-3-ene- 1,2-dione (531 μ, 3.59 mmol) and triethylamine (500 μ, 3.59 mmol) in ethanol (5 mL) are heated under reflux for 1 h. Volatiles are removed under reduced pressure and the residue taken up with 1 M NaOH in water and ethyl acetate. The aqueous layer is separated, washed twice with ethyl acetate, acidified with concentrated HCl to pH= 2 and then extracted three times with ethyl acetate. The organic layers are combined, dried over MgS04, and the solvent is removed under vacuum to give compound 31-1.Yield: 860 mgES mass spectrum: [M+H]+ = 292Retention time HPLC : 0.56 min (UPLC method 2) .
A mixture of 3-amino-2-methoxy-benzoic acid (500 mg, 2.99 mmol), 3,4-diethoxy-cyclobut-3-ene-1,2-dione (531 μL, 3.59 mmol) and triethylamine (500 μL, 3.59 mmol) in ethanol (5 mL) are heated under reflux for 1 h. Volatiles are removed under reduced pressure and the residue taken up with 1 M NaOH in water and ethyl acetate. The aqueous layer is separated, washed twice with ethyl acetate, acidified with concentrated HCl to pH=2 and then extracted three times with ethyl acetate. The organic layers are combined, dried over MgSO4, and the solvent is removed under vacuum to give compound 31-1.Yield: 860 mgES mass spectrum: [M+H]+=292Retention time HPLC: 0.56 min (HPLC method 2).
  • 13
  • [ 861306-04-9 ]
  • [ 1592-00-3 ]
  • [ 1383453-40-4 ]
YieldReaction ConditionsOperation in experiment
In methanol; dichloromethane; Synthesis of Example 163-Amino-2-methoxybenzoic acid (1.4 g, 8.4 mmol) is suspended in DCM (50 mL) and 2- bromophenylisocyanate (1.03 mL, 8.4 mmol) added. Methanol is added dropwise until a homogeneous solution is obtained and the mixture is stirred overnight. The solid formed is collected by filtration, washed with DCM and dried to give compound 16-1.Yield: 1.37 g ES mass spectrum: [M+H] = 363Retention time: 5.30 min (HPLC Method 5)
In methanol; dichloromethane; at 20℃; 3-Amino-2-methoxybenzoic acid (1.4 g, 8.4 mmol) is suspended in DCM (50 mL) and 2-bromophenylisocyanate (1.03 mL, 8.4 mmol) added. Methanol is added dropwise until a homogeneous solution is obtained and the mixture is stirred overnight. The solid formed is collected by filtration, washed with DCM and dried to give compound 16-1.Yield: 1.37 gES mass spectrum: [M+H]+=363Retention time: 5.30 min (HPLC Method 5)
  • 14
  • [ 861306-04-9 ]
  • [ 1383453-50-6 ]
  • 15
  • [ 861306-04-9 ]
  • [ 1383453-51-7 ]
  • 16
  • [ 861306-04-9 ]
  • [ 1383453-00-6 ]
  • 17
  • [ 861306-04-9 ]
  • [ 1383453-71-1 ]
  • 18
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  • [ 1383453-41-5 ]
  • 19
  • [ 861306-04-9 ]
  • [ 1383452-84-3 ]
  • 20
  • [ 1383453-73-3 ]
  • [ 861306-04-9 ]
  • [ 1383453-75-5 ]
YieldReaction ConditionsOperation in experiment
Compound 51-1 (550 mg, 2.14 mmol), 3-amino-2-methoxy benzoic acid (341 mg, 2.04 mmol) and triethylamine (340 μ, 2.45 mmol) are suspended in ethanol (25 mL) and refluxed for 10 hours. The solution is concentrated to 15 mL, diluted with water (30 mL), cooled to 0 C and acidified with 6 M hydrochloric acid to approximately pH 2. The formed precipitate is filtered off, washed with water and dried under vacuum to give compound 51-2.Yield: 650 mgES mass spectrum: [M+H]+ = 390Retention time HPLC : 1.63 min (HPLC Method 4)
Compound 51-1 (550 mg, 2.14 mmol), 3-amino-2-methoxy benzoic acid (341 mg, 2.04 mmol) and triethylamine (340 μL, 2.45 mmol) are suspended in ethanol (25 mL) and refluxed for 10 hours. The solution is concentrated to 15 mL, diluted with water (30 mL), cooled to 0 C. and acidified with 6 M hydrochloric acid to approximately pH 2. The formed precipitate is filtered off, washed with water and dried under vacuum to give compound 51-2.Yield: 650 mgES mass spectrum: [M+H]+=390Retention time HPLC: 1.63 min (HPLC Method 4)
  • 21
  • C13H8ClFN2O4 [ No CAS ]
  • [ 861306-04-9 ]
  • [ 1383453-38-0 ]
YieldReaction ConditionsOperation in experiment
Synthesis of Example 15 4-Nitrophenylchloroformate (663 mg, 3.29 mmol) is dissolved in dry dichloromethane (10 mL) and cooled to 0 C. A solution of 2-chloro-3-fluoroaniline (479 mg, 3.29 mmol) and pyridine (355 4.48 mmol) in dry DCM (10 mL) is added dropwise and the mixture stirred for 15 minutes at 0C then lh at room temperature. 3-Amino-2-methoxybenzoic acid (500 mg, 2.99 mmol) and pyridine (710 μ, 9 mmol) in DCM (10 mL) are added and the mixture stirred for 2 hours. The solvent is removed and the residue purified by flash chromatography (Silica Gel, gradient:dichloromethane/methanol from 100:0 to 75:25) then recrystallised from DCM to give compound15-1.Yield: 300 mgES mass spectrum: [M+H]+ = 339Retention time: min (HPLC Method 5)
  • 22
  • [ 861306-04-9 ]
  • [ 62-53-3 ]
  • [ 1400659-66-6 ]
  • 23
  • [ 861306-04-9 ]
  • [ 62-53-3 ]
  • [ 1400659-74-6 ]
YieldReaction ConditionsOperation in experiment
59% 4.2.5.2 3-Amino-2-methoxy-N-phenylbenzamide (4-M) Compound 4-M was synthesised using a method similar to that of 1-M5 and was isolated as a white solid (yield: 59%). Mp: 205-206 C. 1H NMR (400 MHz, DMSO-d6) δ (ppm): 10.33 (1H, s, NH), 8.00 (1H, d, J = 6.0 Hz, PhH), 7.72 (2H, d, J = 6.4 Hz, PhH), 7.33 (3H, m, PhH), 7.22 (1H, d, J = 6.4 Hz, PhH), 7.07 (1H, t, J = 5.6 Hz, PhH), 5.54 (2H, br s, NH2), 3.87 (3H, s, OCH3). ESI-MS (m/z): 243 (M + H)+.
  • 24
  • [ 21397-08-0 ]
  • [ 861306-04-9 ]
  • [ 7693-46-1 ]
  • [ 1383453-38-0 ]
YieldReaction ConditionsOperation in experiment
4-Nitrophenylchloroformate (663 mg, 3.29 mmol) is dissolved in dry dichloromethane (10 mL) and cooled to 0 C. A solution of <strong>[21397-08-0]2-chloro-3-fluoroaniline</strong> (479 mg, 3.29 mmol) and pyridine (355 muL 4.48 mmol) in dry DCM (10 mL) is added dropwise and the mixture stirred for 15 minutes at 0 C. then 1 h at room temperature. 3-Amino-2-methoxybenzoic acid (500 mg, 2.99 mmol) and pyridine (710 muL, 9 mmol) in DCM (10 mL) are added and the mixture stirred for 2 hours. The solvent is removed and the residue purified by flash chromatography (Silica Gel, gradient: dichloromethane/methanol from 100:0 to 75:25) then recrystallised from DCM to give compound 15-1.Yield: 300 mgES mass spectrum: [M+H]+=339Retention time: 5.72 min (HPLC Method 5)
  • 25
  • [ 861306-04-9 ]
  • [ 1383453-39-1 ]
  • 26
  • [ 861306-04-9 ]
  • [ 1383452-82-1 ]
  • 27
  • [ 861306-04-9 ]
  • [ 1383453-42-6 ]
  • 28
  • [ 861306-04-9 ]
  • [ 1383452-85-4 ]
  • 29
  • [ 1609530-95-1 ]
  • [ 861306-04-9 ]
  • [ 1609531-36-3 ]
YieldReaction ConditionsOperation in experiment
63.5% With sodium hexamethyldisilazane; In tetrahydrofuran; N,N-dimethyl acetamide; at 20℃; for 0.5h; Step 3 Dissolved 4,6-dichloro-N-methylnicotinamide (Intl, 150 mg, 0.732 mmol) and <strong>[861306-04-9]3-amino-2-methoxybenzoic acid</strong> (159 mg, 0.951 mmol) in DMA (2 mL) and added sodium bis(trimethylsilyl)amide (1.0 M in THF) (2.93 mL, 2.93 mmol) dropwise via syringe at rt over ~5 min causing a slight exotherm. Let reaction stir at rt for 30 min then crushed ice was added to quench the reaction. After stirring for ~30 min, the pH of the mixture was adjusted with aq IN HC1 to ~1 and the resulting solid which had precipitated was collected by vacuum filtration, rinsed with water, and dried on the filter to afford Preparation 4, 3-((2-chloro-5-(methylcarbamoyl)pyridin-4-yl)amino)-2-methoxybenzoic acid (156 mg, 0.465 mmol, 63.5% yield), as a tan solid. HPLC RT (method N) = 2.57 min. LCMS MH+ 336.1.
63.5% In tetrahydrofuran; at 20℃; for 0.5h; A mixture of 4,6-dichloro-N-methylnicotinamide (int1, 150 mg, 0.732 mmol) and <strong>[861306-04-9]3-amino-2-methoxybenzoic acid</strong> (159 mg, 0.951 mmol)(2.0 M in THF) (2.93 mL, 2.93 mmol) was added dropwise via DMA (2 mL) and rt at about 5 min via a syringe to produce a slight exotherm The The reaction was stirred for 30 min at rt,The ice was then added to quench the reaction. After stirring for about 30 min, the pH of the mixture was adjusted to about 1 with 1 N aqueous HCI and the resulting precipitated solid was collected by vacuum filtration,Rinse with water,And dried in a filter,Provided for Preparation 4 was presentedIn the form of a brown solid3 - ((2-chloro-5-(Methylaminylcarboxyl) pyridin-4-yl) amino) -2-methoxybenzoic acid (156 mg, 0.465 mmol, 63.5% yield).
  • 30
  • [ 1174555-33-9 ]
  • [ 861306-04-9 ]
  • C28H23ClN2O5S [ No CAS ]
YieldReaction ConditionsOperation in experiment
With acetic acid; at 70℃; for 2.5h; General procedure: Step 3: To the resulting residue were added acetic acid (1 mL) and 2- methoxyaniline (80 μ, 0.713 mmol). The reaction stirred for 15 min at rt, a precipitate formed almost immediately. The solvent was removed by blowing down under a stream of air with mild heating at 30 C. The residue was taken up in DMSO and subsequently purified by reverse phase chromatography to give Compound 12.
  • 31
  • [ 28920-43-6 ]
  • [ 861306-04-9 ]
  • 3-((((9H-fluoren-9-yl)methoxy)carbonyl)amino)-2-methoxybenzoic acid [ No CAS ]
YieldReaction ConditionsOperation in experiment
3-Amino-2-methoxybenzoic acid (1 equiv.) was dissolved in dioxane (2:1) and an aqueous solution of sodium bicarbonate (2 eq) was added with stirring. The resulting solution was cooled to 5 C. and Fmoc-Cl (1.05 eq) was added slowly as a solution in dioxane (cooled). The resulting mixture was stirred at 0 C. for 1 h and allowed to warm to room temperature overnight. Dioxane was evaporated on rota vapour. The concentrate was precipitated using 2N HCl. Then, it was filtered and the residue was washed several times with water. The off-white powder obtained from residue was air dried for two days and used further on SPPS without any further purification.
  • 32
  • [ 861306-04-9 ]
  • 2-methoxy-3-(4-phenoxybenzamido)benzoic acid [ No CAS ]
  • 33
  • [ 861306-04-9 ]
  • ethyl 2-methoxy-3-(4-(4-phenylbutoxy)benzamido)benzoate [ No CAS ]
  • 34
  • [ 861306-04-9 ]
  • ethyl 2-methoxy-3-(4-phenoxybenzamido)benzoate [ No CAS ]
  • 35
  • [ 861306-04-9 ]
  • 2-methoxy-3-(4-(4-phenylbutoxy)benzamido)benzoic acid [ No CAS ]
  • 36
  • [ 64-17-5 ]
  • [ 861306-04-9 ]
  • [ 853070-28-7 ]
  • 37
  • [ 861306-04-9 ]
  • [ 1609529-58-9 ]
  • 38
  • [ 861306-04-9 ]
  • 6-chloro-4-((2-methoxy-3-(1H-1,2,4-triazol-3-yl)phenyl)amino)-N-methylnicotinamide [ No CAS ]
  • 39
  • [ 861306-04-9 ]
  • [ 1609531-48-7 ]
  • 40
  • [ 861306-04-9 ]
  • [ 1609529-62-5 ]
  • 41
  • [ 861306-04-9 ]
  • [ 1609529-98-7 ]
  • 42
  • [ 861306-04-9 ]
  • [ 1609529-63-6 ]
  • 43
  • [ 861306-04-9 ]
  • [ 1609529-66-9 ]
  • 44
  • [ 861306-04-9 ]
  • [ 1609529-79-4 ]
  • 45
  • [ 861306-04-9 ]
  • [ 1609529-64-7 ]
  • 46
  • [ 861306-04-9 ]
  • [ 1609529-70-5 ]
  • 47
  • [ 861306-04-9 ]
  • [ 1609530-01-9 ]
  • 48
  • [ 861306-04-9 ]
  • [ 1609530-02-0 ]
  • 49
  • [ 861306-04-9 ]
  • 6-((5-fluoro-4-methylpyridin-2-yl)amino)-4-((2-methoxy-3-(1H-1,2,4-triazol-3-yl)phenyl)amino)-N-methylnicotinamide [ No CAS ]
  • 50
  • [ 861306-04-9 ]
  • 6-((5-fluoro-4-methylpyridin-2-yl)amino)-4-((2-methoxy-3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl)amino)-N-methylnicotinamide [ No CAS ]
  • 51
  • [ 861306-04-9 ]
  • C24H25FN8O2 [ No CAS ]
  • 52
  • [ 861306-04-9 ]
  • C23H23FN8O2 [ No CAS ]
  • 53
  • [ 861306-04-9 ]
  • [ 1609530-14-4 ]
  • 54
  • [ 861306-04-9 ]
  • [ 1609530-19-9 ]
  • 55
  • [ 861306-04-9 ]
  • [ 1609530-18-8 ]
  • 56
  • [ 861306-04-9 ]
  • [ 1609530-15-5 ]
  • 57
  • [ 861306-04-9 ]
  • [ 1609530-00-8 ]
  • 58
  • [ 861306-04-9 ]
  • 6-(cyclopropanecarboxamido)-4-((2-methoxy-3-(1-methyl-1H-1,2,4-triazol-3-yl)phenyl)amino)-N-methylnicotinamide [ No CAS ]
  • 59
  • [ 861306-04-9 ]
  • 3-((2-((5-fluoropyridin-2-yl)amino)-5-(methylcarbamoyl)-pyridin-4-yl)amino)-2-methoxy-benzoic acid [ No CAS ]
  • 60
  • [ 861306-04-9 ]
  • 4-((3-carbamoyl-2-methoxyphenyl)amino)-6-((5-fluoropyridin-2-yl)amino)-N-methylnicotinamide [ No CAS ]
  • 61
  • [ 861306-04-9 ]
  • [ 1609529-59-0 ]
  • 62
  • [ 861306-04-9 ]
  • [ 1609531-37-4 ]
  • 63
  • [ 861306-04-9 ]
  • [ 1609531-38-5 ]
  • 64
  • [ 861306-04-9 ]
  • 6-(5-fluoro-4-methylpyridin-2-ylamino)-4-(3-(hydrazinecarbonyl)-2-methoxyphenylamino)-N-methylnicotinamide [ No CAS ]
  • 65
  • [ 861306-04-9 ]
  • benzyl (R)-3-(2-((tert-butoxycarbonyl)amino)-3-phenylpropanamido)-2-methoxybenzoate [ No CAS ]
  • 66
  • [ 861306-04-9 ]
  • benzyl 3-((R)-2-((S)-2-((((9H-fluoren-9-yl)methoxy)carbonyl)amino)-4-(tert-butoxy)-4-oxobutanamido)-3-phenylpropanamido)-2-methoxybenzoate [ No CAS ]
  • 67
  • [ 861306-04-9 ]
  • benzyl 3-((8S,11R)-11-benzyl-8-(2-(tert-butoxy)-2-oxoethyl)-1-(9H-fluoren-9-yl)-3,6,9-trioxo-2-oxa-4,7,10-triazadodecan-12-amido)-2-methoxybenzoate [ No CAS ]
  • 68
  • [ 861306-04-9 ]
  • tert-butyl (11S)-11-(((S)-1-((3-((benzyloxy)carbonyl)-2-methoxyphenyl)amino)-1-oxo-3-phenylpropan-2-yl)carbamoyl)-1-(9H-fluoren-9-yl)-3,6,9-trioxo-5-(3-(3-((2,2,4,5,7-pentamethyl-2,3-dihydrobenzofuran-6-yl)sulfonyl)guanidino)propyl)-2-oxa-4,7,10-triazatridecan-13-oate [ No CAS ]
  • 69
  • [ 861306-04-9 ]
  • tert-butyl 2-((4R,7R,13S)-4-benzyl-12-methoxy-3,6,9,12,15-pentaoxo-13-(3-(3-((2,2,4,6,7-pentamethyl-2,3-dihydrobenzofuran-5-yl)sulfonyl)guanidino)propyl)-2,5,8,11,14-pentaaza-1(1,3)-benzenacyclopentadecaphane-7-yl)acetate [ No CAS ]
  • 70
  • [ 861306-04-9 ]
  • 1-(3-((4R,7S,13S)-4-benzyl-7-(carboxymethyl)-12-methoxy-3,6,9,12,15-pentaoxo-2,5,8,11,14-pentaaza-1(1,3)-benzenacyclopentadecaphane-13-yl)propyl)guanidinium [ No CAS ]
  • 71
  • [ 861306-04-9 ]
  • (x)C2HF3O2*C15H15NO3 [ No CAS ]
  • 72
  • [ 861306-04-9 ]
  • (x)C2HF3O2*C24H24N2O4 [ No CAS ]
  • 73
  • [ 861306-04-9 ]
  • C32H37N3O7 [ No CAS ]
  • 74
  • [ 861306-04-9 ]
  • C34H40N4O8 [ No CAS ]
  • 75
  • [ 861306-04-9 ]
  • C53H68N8O12S [ No CAS ]
  • 76
  • [ 861306-04-9 ]
  • C46H62N8O12S [ No CAS ]
  • 77
  • [ 24424-99-5 ]
  • [ 861306-04-9 ]
  • 3-((tert-butoxycarbonyl)amino)-2-methoxybenzoic acid [ No CAS ]
YieldReaction ConditionsOperation in experiment
90% With sodium hydroxide; In 1,4-dioxane; water; at 20℃; for 16h;Cooling with ice; General procedure: To a stirred solution of 2-(1-(aminomethyl) cyclohexyl)acetic acid 2a (2g, 11.68 mmol, 1equiv.) in 1, 4-dioxane (20 mL) atice temperature, aq. NaOH (560.57mg, 14.02 mmol, 1.2 equiv,dissolved in 10 mL water) was added followed by addition of ditert-butyl dicarbonate (5.10 gm, 23.36mmol, 2 equiv.) in 1,4-dioxane (5mL). The reaction mixture was stirred at room temperature for 16 h. The resulting suspension was concentrated in vacuo and the residuewas dissolved in water (10-15mL) and washed by ethyl acetate (15mL x 2). The resultingaqueous layer was acidified using dilute KHSO4 solution, followed by extraction withethyl acetate (30 mL x 3), dried (Na2SO4) and concentrated in vacuo to afford 3a as awhite solid, which was carried forward for the next reaction. Yield: 3.04g, 95%.
  • 78
  • [ 24424-99-5 ]
  • [ 861306-04-9 ]
  • benzyl 3-((tert-butoxycarbonyl)amino)-2-methoxybenzoate [ No CAS ]
  • 79
  • [ 1174555-33-9 ]
  • [ 861306-04-9 ]
  • [ 76-05-1 ]
  • 3-(3-(4-(4-chlorophenyl)thiazol-2-yl)-7,7-dimethyl-2,5-dioxo-5,6,7,8-tetrahydroquinolin-1(2H)-yl)-2-methoxybenzoic acid trifluoroacetate [ No CAS ]
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Chemical Structure| 5129-25-9

[ 5129-25-9 ]

Methyl 3-amino-2-methoxybenzoate

Similarity: 0.92

Chemical Structure| 3403-47-2

[ 3403-47-2 ]

5-Amino-2-methoxybenzoic acid

Similarity: 0.92

Ethers

Chemical Structure| 174261-19-9

[ 174261-19-9 ]

5-Amino-2,4-dimethoxybenzoic acid

Similarity: 0.98

Chemical Structure| 88373-13-1

[ 88373-13-1 ]

2-(2-Aminophenoxy)benzoic acid

Similarity: 0.96

Chemical Structure| 251107-34-3

[ 251107-34-3 ]

3,4-Diamino-2-methoxybenzoic acid

Similarity: 0.94

Chemical Structure| 5129-25-9

[ 5129-25-9 ]

Methyl 3-amino-2-methoxybenzoate

Similarity: 0.92

Chemical Structure| 3403-47-2

[ 3403-47-2 ]

5-Amino-2-methoxybenzoic acid

Similarity: 0.92

Amines

Chemical Structure| 174261-19-9

[ 174261-19-9 ]

5-Amino-2,4-dimethoxybenzoic acid

Similarity: 0.98

Chemical Structure| 88373-13-1

[ 88373-13-1 ]

2-(2-Aminophenoxy)benzoic acid

Similarity: 0.96

Chemical Structure| 251107-34-3

[ 251107-34-3 ]

3,4-Diamino-2-methoxybenzoic acid

Similarity: 0.94

Chemical Structure| 5129-25-9

[ 5129-25-9 ]

Methyl 3-amino-2-methoxybenzoate

Similarity: 0.92

Chemical Structure| 3403-47-2

[ 3403-47-2 ]

5-Amino-2-methoxybenzoic acid

Similarity: 0.92

Carboxylic Acids

Chemical Structure| 174261-19-9

[ 174261-19-9 ]

5-Amino-2,4-dimethoxybenzoic acid

Similarity: 0.98

Chemical Structure| 88373-13-1

[ 88373-13-1 ]

2-(2-Aminophenoxy)benzoic acid

Similarity: 0.96

Chemical Structure| 251107-34-3

[ 251107-34-3 ]

3,4-Diamino-2-methoxybenzoic acid

Similarity: 0.94

Chemical Structure| 3403-47-2

[ 3403-47-2 ]

5-Amino-2-methoxybenzoic acid

Similarity: 0.92