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[ CAS No. 74965-38-1 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 74965-38-1
Chemical Structure| 74965-38-1
Chemical Structure| 74965-38-1
Structure of 74965-38-1 * Storage: {[proInfo.prStorage]}
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Product Details of [ 74965-38-1 ]

CAS No. :74965-38-1 MDL No. :MFCD01861809
Formula : C12H15NO3 Boiling Point : -
Linear Structure Formula :- InChI Key :DHALMIBUKCNMLD-UHFFFAOYSA-N
M.W : 221.25 Pubchem ID :11287472
Synonyms :

Calculated chemistry of [ 74965-38-1 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 16
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.33
Num. rotatable bonds : 5
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 62.08
TPSA : 55.4 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.87 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.37
Log Po/w (XLOGP3) : 2.5
Log Po/w (WLOGP) : 2.66
Log Po/w (MLOGP) : 1.72
Log Po/w (SILICOS-IT) : 1.88
Consensus Log Po/w : 2.22

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.73
Solubility : 0.408 mg/ml ; 0.00184 mol/l
Class : Soluble
Log S (Ali) : -3.31
Solubility : 0.109 mg/ml ; 0.000491 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.31
Solubility : 0.11 mg/ml ; 0.000495 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.05

Safety of [ 74965-38-1 ]

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 [ 74965-38-1 ]

* 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 [ 74965-38-1 ]

[ 74965-38-1 ] Synthesis Path-Downstream   1~57

  • 1
  • [ 164226-32-8 ]
  • [ 74965-38-1 ]
YieldReaction ConditionsOperation in experiment
99% With manganese(IV) oxide; In dichloromethane; at 40℃; for 4h; (2-Hydroxymethyl-phenyl)-carbamic acid tert-butyl ester (44.7 g, 0.200 mol), CH2Cl2 (625 mL) and manganese(IV) oxide (85%, 5 mum powder; 245.5 g, 2.400 mol) were introduced into a flask. The mixture was stirred at 40 C. for at least 4 h or until HPLC analysis showed that the reaction had proceeded to greater than 97% completion. The cooled mixture was filtered through a Celite pad (22 g) and the filter cake was rinsed with CH2Cl2 (625 mL). The filtrate and wash were concentrated in vacuo to dryness to afford the title compound as an oily yellow material (44 g, 99% yield).
92% With pyridinium chlorochromate; In dichloromethane; at 20℃; for 2.5h; General procedure: Pyridinium chlorochromate (7.03 g, 33 mmol, 1.5 equiv) was suspended in anhydrous dichloromethane (75 mL) in a 250-mL, 3-neck, round-bottom flask fitted with a 125-mL addition funnel. A solution of N-benzyloxycarbonyl-2-aminobenzyl alcohol (5.60 g, 22 mmol, 1.0 equiv) in anhydrous dichloromethane (75 mL) was placed in the addition funnel and added to the flask dropwise. As the addition progressed, the reaction became black and opaque. The reaction was stirred for 2.5 hours at ambient temperature. Upon completion, the black solution was decanted from the black precipitate and filtered through a short pad of silica gel. The precipitate was washed with dichloromethane (15 mL x 3) to ensure complete transfer. The dichloromethane was removed in vacuo, and the resulting residue was dried under vacuum to afford greenish crystals, which were purified via flash chromatography on silica gel (15% ethyl acetate in hexanes) to afford 1b as a white solid (5.36 g, 95%).
82% With Dess-Martin periodane; In dichloromethane; at 0℃; for 1h; Example 190 [0623] tert-butyl 2-(hydroxymethyl)phenylcarbamate (0.370 g, 1.66 mmol) and Dess-Martin Periodinane (0.914 g, 2.15 mmol) in dichloromethane (15.0 mL) was stirred at 0 C. for 1 h. The reaction mixture was concentrated and the crude residue was purified via silica gel chromatography using 10% of EtOAc in hexanes to give 300 mg (82%) of the title compound as a colorless oil.
In n-heptane; chloroform; ethyl acetate; b tert-butyl N-(2-formylphenyl)carbamate A 20% dispersion of pyridinium chlorochromate in basic alumina (50 g) was added to a solution of tert-butyl N-[2-(hydroxymethyl)phenyl]carbamate (11.0 g, 0.0493 mol) in anhydrous chloroform and the resulting suspension was stirred under an atmosphere of nitrogen at ambient temperature for 1 hour. Additional 16 g of a 20% dispersion of pyridinium chlorochromate in basic alumina was added and the stirring was continued for 45 min. At this point in time, additional 15 g of of 20% dispersion of pyridinium chlorochromate in basic alumina was added and the stirring was continued for 25 min. The resulting suspension was filtered through a silica gel pad, the filtrate was concentrated under reduced pressure and the residue purified by flash chromatography on silica using ethyl acetate/n-heptane (2:98) as mobile phase to yield tert-butyl N-(2-formylphenyl)carbamate (8.67 g, 0.0392 mol) as a white solid. 1H NMR (DMSO-d6, 400 MHz) delta 10.31 (s, 1H), 9.95 (s, 1H), 8.18 (d, 1H), 7.87 (d, 1H), 7.67 (t, 1H), 7.24 (t, 1H), 1.49 (s, 9H).
In n-heptane; chloroform; ethyl acetate; b) tert-butyl N-(2-formylphenyl)carbamate A 20% dispersion of pyridinium chlorochromate in basic alumina (50 g) was added to a solution of tert-butyl N-[2-(hydroxymethyl)phenyl]carbamate (11.0 g, 0.0493 mol) in anhydrous chloroform and the resulting suspension was stirred under an atmosphere of nitrogen at ambient temperature for 1 hour. Additional 16 g of a 20% dispersion of pyridinium chlorochromate in basic alumina was added and the stirring was continued for 45 min. At this point in time, additional 15 g of of 20% dispersion of pyridinium chlorochromate in basic alumina was added and the stirring was continued for 25 min. The resulting suspension was filtered through a silica gel pad, the filtrate was concentrated under reduced pressure and the residue purified by flash chromatography on silica using ethyl acetate/n-heptane (2:98) as mobile phase to yield tert-butyl N-(2-formylphenyl)carbamate (8.67 g, 0.0392 mol) as a white solid. 1H NMR (DMSO-d6, 400 MHz) delta 10.31 (s, 1H), 9.95 (s, 1H), 8.18 (d, 1H), 7.87 (d, 1H), 7.67 (t, 1H), 7.24 (t, 1H), 1.49 (s, 9H).
With tetrapropylammonium perruthennate; 4-methylmorpholine N-oxide; In dichloromethane; at 20℃; for 18h; A mixture of Boc-2-aminobenzylalcohol (0.95 g, 4.26 mmol), TPAP (0.10 g), and NMO (1.0 g, 8.52 mmol) in CH2Cl2 was stirred at room temperature for 18 h, then filtered through Celite. The solvent was removed, and the residue was purified by silica gel flash chromatography with EtOAc (35%) and hexanes (65%) as eluent to produce Compound 147 as a yellow oil. <n="73"/>1HNMR (CDCl3): delta ppm 1.46 (s, 9 H), 7.04 (dd, J = 14.92, 0.98 Hz, 1 H), 7.48 (dd, J = 15.77, 1.35 Hz, 1 H), 7.53 (dd, J = 7.58, 1.71 Hz, 1 H), 8.37 (d, J = 8.56 Hz, 1 H), 9.81 (s, I H).

  • 2
  • acetic acid acetoxy-(2-<i>tert</i>-butoxycarbonylamino-phenyl)-methyl ester [ No CAS ]
  • [ 74965-38-1 ]
  • 3
  • [ 24424-99-5 ]
  • [ 552-89-6 ]
  • [ 74965-38-1 ]
  • 4
  • [ 558-13-4 ]
  • [ 74965-38-1 ]
  • [ 693794-60-4 ]
  • 7
  • [ 74965-38-1 ]
  • [ 106-95-6 ]
  • tert-butyl allyl(2-formylphenyl)carbamate [ No CAS ]
  • 8
  • [ 74965-38-1 ]
  • [ 1312706-36-7 ]
  • 9
  • [ 82102-37-2 ]
  • [ 161117-84-6 ]
  • [ 74965-38-1 ]
  • 10
  • [ 18668-68-3 ]
  • [ 74965-38-1 ]
  • [ 1445295-08-8 ]
  • 11
  • [ 64951-03-7 ]
  • [ 74965-38-1 ]
  • [ 1465030-47-0 ]
  • 13
  • 2-(3-aminophenyl)propane-1,3-diamine [ No CAS ]
  • [ 74965-38-1 ]
  • 3-(3-aminophenyl)-2,3,4,7-tetrahydro-6H-pyrimido[1,2-c]quinazolin-6-one [ No CAS ]
YieldReaction ConditionsOperation in experiment
57% The MeOH solution of 2-(3-aminophenyl)propane-1,3-diamine was evaporated just prior to use, then chased with 1 mL t-BuOH to give a light yellow oil (31 mg, 0.188 mmol). To this was added <strong>[74965-38-1]tert-butyl (2-formylphenyl)carbamate</strong> (41.5 mg, 0.188 mmol), powdered K2CO3 (104 mg, 0.75 mmol) and 1.2 mL t-BuOH. The reaction mixture heated at 80 C. for 2.25 hours and then cooled to rt. The reaction mixture was treated with iodine (48 mg, 0.188 mmol), stirred 5 min at rt and then the reaction heated at 80 C. for 1 hour. The reaction was cooled to rt and partitioned between EtOAc and aqueous Na2CO3 solution plus Na2S2O3. The EtOAc layer washed with brine, dried with Na2SO4, and concentrated. The resulting solid was chromatographed eluting with CHCl3/MeOH. The residue was then triturated with hot EtOAc to give the title compound as an off-white solid (31.3 mg, 57%). 1H NMR (CD3OD/CDCl3 mixture) delta: 8.02 (dd, J=7.9, 1.2 Hz, 1H), 7.46 (ddd, J=8.1, 7.1, 1.5 Hz, 1H), 7.10-7.17 (m, 2H), 7.00-7.04 (m, 1H), 6.63-6.69 (m, 3H), 4.41-4.49 (m, 1H), 3.80-3.89 (m, 1H), 3.53-3.66 (m, 2H), 2.98 (tt, J=10.8, 4.4 Hz, 1H).
  • 14
  • 2-(4-aminophenyl)propane-1,3-diamine trihydrochloride [ No CAS ]
  • [ 74965-38-1 ]
  • 3-(4-aminophenyl)-2,3,4,7-tetrahydro-6H-pyrimido[1,2-c]quinazolin-6-one [ No CAS ]
YieldReaction ConditionsOperation in experiment
39% A mixture of 2-(4-aminophenyl)propane-1,3-diamine.3HCl (632 mg, 2.30 mmol) and powdered K2CO3 (3.18 g, 23.0 mmol) in 30 mL t-BuOH was heated at 83 C. for 45 min, then <strong>[74965-38-1]tert-butyl (2-formylphenyl)carbamate</strong> (560 mg, 2.53 mmol) was added. At 6.5 hours the reaction was allowed to partially cool, approximately 25 mg <strong>[74965-38-1]tert-butyl (2-formylphenyl)carbamate</strong> was added, then iodine (48 mg, 0.188 mmol) added, stirred 5 min at rt, and the heating resumed at 83 C. After 1.5 hours the temperature was lowered to 75 C. and the reaction continued an additional 15 hours. The reaction was partitioned between EtOAc and aqueous Na2CO3 solution plus Na2S2O3, the EtOAc layer washed with brine, dried with Na2SO4, and evaporated. The resulting solid was chromatographed eluting with CHCl3/MeOH to give the title compound as a yellow-tan solid (262 mg, 39%). 1H NMR (DMSO-d6) delta: 10.65 (br. s, 1H), 7.97 (dd, J=7.9, 1.5 Hz, 1H), 7.39-7.45 (m, 1H), 6.98-7.08 (m, 2H), 6.93-6.98 (m, 2H), 6.51-6.57 (m, 2H), 4.96 (br. s, 2H), 4.12-4.20 (m, 1H), 3.61-3.70 (m, 1H), 3.36-3.53 (m, 2H), 2.73-2.85 (m, 1H).
  • 15
  • 2-(4-amino-3-methylphenyl)propane-1,3-diamine [ No CAS ]
  • [ 74965-38-1 ]
  • 3-(4-amino-3-methylphenyl)-2,3,4,7-tetrahydro-6H-pyrimido[1,2-c]quinazolin-6-one [ No CAS ]
YieldReaction ConditionsOperation in experiment
2.9 g A flask was charged with <strong>[74965-38-1](2-formyl-phenyl)-carbamic acid tert-butyl ester</strong> (8.8 g, 0.040 mol), 2-(4-amino-3-methyl-phenyl)-propane-1,3-diamine (10.0 g, 0.056 mol), t-butanol (177 mL), and N,N-dimethylformamide (53 mL). The mixture was stirred at 70-80 C. for 3 h. To the stirred, cooled (40-50 C.) mixture were added anhydrous potassium carbonate (16.6 g) and iodine (20.3 g). The batch was then stirred at 80 C. for at least 5 h or until HPLC analysis showed that the reaction had proceeded to greater the 98% completion. The cooled reaction mixture was filtered through a celite pad (8.8 g) and the filter cake was rinsed with MeOH (110 mL). The filtrate and rinse were diluted with toluene (90 mL) and concentrated to dryness under reduced pressure. The residue was stirred with aqueous 20 wt % sodium thiosulfate pentahydrate (180 mL) for 1 h at ambient temperature. This mixture was extracted with CH2Cl2 (2×180 mL) and the separated organic layers were concentrated to dryness in vacuo. The concentrate (20 g) was dissolved with methanol (10 mL) and loaded onto a Biotage KP-Sil SNAP cartridge (100 g) that had been pre-equilibrated with 300 mL 5% v/v triethylamine in hexane. A Biotage unit was used to elute the cartridge with an ethyl acetate-hexane gradient (0% to 80%). Clean fractions were collected, combined, and concentrated to dryness under reduced pressure as quickly as possible to provide the title compound as a yellow solid (2.9 g 23% yield).
  • 16
  • 2-(4-amino-2-methylphenyl)propane-1,3-diamine [ No CAS ]
  • [ 74965-38-1 ]
  • 3-(4-amino-2-methylphenyl)-2,3,4,7-tetrahydro-6H-pyrimido[1,2-c]quinazolin-6-one [ No CAS ]
YieldReaction ConditionsOperation in experiment
13% A flask was charged with (2-Formyl-phenyl)-carbamic acid tert-butyl ester (8.8 g, 0.040 mol), 2-(4-Amino-2-methyl-phenyl)-propane-1,3-diamine (10.0 g, 0.056 mol), t-butanol (177 mL), and N,N-dimethylformamide (53 mL) and purged well with nitrogen. The mixture was stirred at 75 C. for at least 3 h. To the cooled mixture were added anhydrous potassium carbonate (16.6 g) and iodine (12.2 g). The batch was stirred at 80 C. for 10 h. The cooled mixture was filtered through a celite pad (4.4 g) and the filter cake was rinsed with methanol (177 mL). The filtrate and wash were diluted with toluene (88 mL) and concentrated to dryness under reduced pressure. The residue was stirred with aqueous 15 wt % sodium thiosulfate pentahydrate (88 mL) and saturated aqueous sodium chloride (44 mL) for 1 h at ambient temperature. The resulting mixture was extracted with CH2Cl2 (2×177 mL). The separated organic layer was dried over anhydrous magnesium sulfate (4.4 g), filtered, and concentrate to dryness in vacuo. The concentrate (20 g) was dissolved with methanol (20 mL) and loaded onto a KP-Sil samplet (34 g). The sample was allowed to dry before loading it into a Biotage KP-Sil SNAP cartridge (340 g). A Biotage unit was used to elute the cartridge with a ethyl acetate-hexane gradient (0% to 90%). Clean fractions were collected, combined, and concentrated to dryness under reduced pressure to provide the title compound as a yellow solid (1.6 g, 13% yield).
  • 19
  • [ 74965-38-1 ]
  • [ 766-97-2 ]
  • [ 1622382-06-2 ]
  • 20
  • [ 74965-38-1 ]
  • [ 768-60-5 ]
  • [ 1622382-07-3 ]
  • 21
  • [ 766-98-3 ]
  • [ 74965-38-1 ]
  • [ 1622382-08-4 ]
  • 22
  • [ 74965-38-1 ]
  • ethyl 2-propylpenta-2,3-dienoate [ No CAS ]
  • 1-tert-butyl 3-ethyl 2-(3-methylquinolin-2-yl)-2-propylmalonate [ No CAS ]
  • 23
  • [ 74965-38-1 ]
  • [ 654640-11-6 ]
  • 1-tert-butyl 3-ethyl 2-benzyl-2-(3-methylquinolin-2-yl)-malonate [ No CAS ]
  • 24
  • [ 5717-42-0 ]
  • [ 74965-38-1 ]
  • 1-tert-butyl 3-ethyl 2-(3-butylquinolin-2-yl)-2-methylmalonate [ No CAS ]
  • 25
  • [ 5717-28-2 ]
  • [ 74965-38-1 ]
  • 1-tert-butyl 3-ethyl 2-(3-benzylquinolin-2-yl)-2-methylmalonate [ No CAS ]
  • 26
  • [ 74965-38-1 ]
  • [ 65359-65-1 ]
  • 1-tert-butyl 3-ethyl 2-(3-isopropylquinolin-2-yl)-2-methylmalonate [ No CAS ]
  • 27
  • [ 74965-38-1 ]
  • [ 1092696-40-6 ]
  • 1-tert-butyl 3-ethyl 2-(3-(tert-butyl)quinolin-2-yl)-2-methylmalonate [ No CAS ]
  • 28
  • [ 24642-00-0 ]
  • [ 74965-38-1 ]
  • ethyl 2-(3-methylquinolin-2-yl)propanoate [ No CAS ]
  • 1-tert-butyl 3-ethyl 2-methyl-2-(3-methylquinolin-2-yl)malonate [ No CAS ]
  • 29
  • [ 24642-00-0 ]
  • [ 74965-38-1 ]
  • 1-tert-butyl 3-ethyl 2-methyl-2-(3-methylquinolin-2-yl)malonate [ No CAS ]
  • 30
  • [ 426-59-5 ]
  • [ 74965-38-1 ]
  • tert-butyl (2-(((3-((trifluoromethyl)sulfonyl)phenyl)amino)methyl)phenyl)carbamate [ No CAS ]
YieldReaction ConditionsOperation in experiment
Example 191 [0625] tert-butyl 2-formylphenylcarbamate (80.0 mg, 0.362 mmol) and 3-(trifluoromethylsulfonyl)aniline (122 mg, 0.542 mmol) in MeOH (2.00 ml) was treated with Ti(O1Pr)4 (0.212 mL, 0.723 mmol). The reaction was stirred at room temperature for 6 h, then treated with NaBH4 (20.5 mg, 0.542 mmol) and stirred overnight at room temperature. The reaction mixture was poured into 2N NH4OH aqueous solution, the resulting inorganic precipitate was filtered off, and the filtrate was extracted with EtOAc. The organic layer was separated, dried and concentrated to give the final product as a colorless oil which was used directly in the next reaction. LC-MS Retention Time: t2 (Method 2)=3.869 min; m/z (M+H)+ 431.1.
  • 31
  • [ 64951-03-7 ]
  • [ 74965-38-1 ]
  • tert-butyl 1-oxo-1H-benzo[h]indolo[3,2-c][1,6]naphthyridine-2(13H)carboxylate [ No CAS ]
  • 32
  • methyl 2-(5-bromo-3-formyl-1H-indol-2-yl)acetate [ No CAS ]
  • [ 74965-38-1 ]
  • tert-butyl 10-bromo-1-oxo-1H-benzo[h]indolo[3,2-c][1,6]naphthyridine-2(13H)-carboxylate [ No CAS ]
  • 33
  • tert-butyl 6-benzyloxy-7-methoxy-1-[(1-phenyltetrazol-5-yl)sulfonylmethyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate [ No CAS ]
  • [ 74965-38-1 ]
  • tert-butyl N-[2-[(E)-2-(6-benzyloxy-7-methoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)vinyl]phenyl]carbamate [ No CAS ]
  • 2-[(E)-2-(6-benzyloxy-7-methoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)vinyl]aniline [ No CAS ]
YieldReaction ConditionsOperation in experiment
Example CW tert-Butyl N-[2-[(E)-2-(6-benzyloxy-7-methoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)vinyl]phenyl]carbamate A solution of tert-Butyl 6-benzyloxy-7-methoxy-1-[(1-phenyltetrazol-5-yl)sulfonylmethyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate (100 mg, 0.169 mmol) and tert-butyl N-(2-formylphenyl)carbamate (186 mg, 0.84 mmol) in THF (10 mL) was cooled to -35 C. with stirring under argon. To this mixture was added a solution of lithium bis(trimethylsilyl)amide (0.68 mL, 0.68 mmol, 1M in THF) and the reaction mixture was stirred for 1 hour at -35 C. The reaction was allowed to warm up to room temperature and the organic solvent was evaporated to give a residue. The residue was dissolved (or suspended) in 4M HCl dioxane (5 mL) and stirred at room temperature until the reaction was completed. The organic layer was evaporated to leave a residue, which was purified by flash or reverse phase preparatory chromatography. LC-MS; M+1=487. Example CX 2-[(E)-2-(6-benzyloxy-7-methoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)vinyl]aniline The product was obtained from the reaction in Example CW. LC-MS; M+1=387.
  • 34
  • [ 74965-38-1 ]
  • [ 124-40-3 ]
  • tert-butyl (2-((dimethylamino)methyl)phenyl)carbamate [ No CAS ]
  • 35
  • [ 74965-38-1 ]
  • [ 762-21-0 ]
  • 1-tert-butyl 2,3-diethyl quinoline-1,2,3(2H)-tricarboxylate [ No CAS ]
  • 36
  • [ 74965-38-1 ]
  • [ 122-00-9 ]
  • C21H23NO3 [ No CAS ]
YieldReaction ConditionsOperation in experiment
With sodium hydroxide; In ethanol; at 20℃; for 1h; At room temperature, 0.42 g (2 mmol) of 2-Boc-aminobenzaldehyde was dissolved in 10 ml of absolute ethanol solution, 0.322 g (2.4 mmol) of 4-methylacetophenone was added with stirring, and an appropriate amount of Sodium hydroxide (mass concentration: 15%, 10mL) solution was added dropwise after the reaction was continued for 1 hour at room temperature,lc-ms monitoring of the reaction, the reaction was completed, poured into 60 ml of ice water; After stirring, the filtrate was filtered diacetone intermediate 0.642g, vacuum dried for 8 hours, and then take the above chalcone intermediate 0.337g (1mmol ) Was added to 5 ml of acetonitrile solution, and 0.254 g (1 mmol) of iodine was added. After a period of reaction, 0.139 g of hydroxylamine hydrochloride and 0.08 g of sodium hydroxide solid were added and the mixture was stirred at room temperature until the reaction was completed. Ice water, extracted with dichloromethane, dried, suction filtered, concentrated, and recrystallized to give cyclopropanamine intermediate 0.317g; the above cyclopropyl0.176 g (0.5 mmol) of the amine intermediate was added to 5 ml of dichloromethane solution and 0.105 g of 2,4-dichlorobenzoyl chloride was added dropwise with stirring at 30 C, followed by the addition of 0.5 ml of the acid scavenger triethylamine. The reaction After 5 hours, 0.172 g of triphenylphosphine hydrobromide was added dropwise to the system, and the reaction was continued under stirring for 5 hours. After completion of the reaction, the reaction was allowed to stand and was separated by column chromatography to obtain 0.183 g (yield: 90%) of white crystals as 2- (4-methylphenyl) -3- (2.4-dichlorobenzoyl) aminoquinoline
  • 37
  • 6-(2-morpholinoethoxy)benzo[d]thiazol-2-amine [ No CAS ]
  • [ 74965-38-1 ]
  • C25H30N4O4S [ No CAS ]
YieldReaction ConditionsOperation in experiment
With titanium(IV)isopropoxide; In tetrahydrofuran;Inert atmosphere; Reflux; The compound prepared in step 1 6- (2-morpholinoethoxy) benzo [d] thiazol-2-amine (1.0 equiv.)And tert-butyl 2-formyl phenylcarbamate(tert-butyl 2-formyl phenyl carbamate, 1.2 equiv.) in THF, Ti (iPrO) 4 (2.0 equiv.) Was added under a stream of nitrogen. The reaction mixture was refluxed and stirred until an imine intermediate was formed. After lowering the temperature to room temperature, NaCNBH3 (2.0 equiv.) Was added, And the mixture was stirred at 50 C for 5 hours.The THF was removed under reduced pressure and the residue was diluted with water. The solid was filtered off and the filtrate was extracted with EtOAc.The organic layer was collected, dried over MgSO4, filtered and concentrated in vacuo.The residue was purified by flash column chromatography (n-hexane: EtOAc: MeOH = 1: 1: 0.3) to yield the title compound.
  • 38
  • [ 593-75-9 ]
  • [ 764-33-0 ]
  • [ 74965-38-1 ]
  • [ 106-40-1 ]
  • C26H30BrN3O4 [ No CAS ]
YieldReaction ConditionsOperation in experiment
In methanol; at 20℃; for 24h; General procedure: Into a clear solution of 2-(Boc-amino)benzaldehyde 1 (1 mmol) in methanol (5 mL) was added amine 2 (1 mmol) and stirred for 5 minutes at room temperature. Carboxylic acid 3 (1 mmol) and methyl isocyanide (4,1 mmol) were then added simultaneously. The mixture was stirred until no noticeable amounts of starting material were visible by TLC. Upon completion of the reaction, methanol was evaporated under reduced pressure and the crude Ugi products, without any purification, dissolved in a CH2Cl2 and trifluoroaceticacid mixture (1:1, 2 mL) and subsequently stirred at room temperature for 5 h. The reaction progress was monitored by TLC and upon completion of the reaction the solvent was evaporated under reduced pressure. Without any purification, the crude compound was dissolved in acetonitrile (2 mL) and K2CO3 (2 mmol) was added. The reaction was allowed to stirunder refluxing conditions for 1 h and the reaction was monitored for completion using TLC. Upon noted completion of the reaction, the mixture was cooled to room temperature and the solvent was evaporated under reduced pressure. The crude compound(s) was subjected to flash column chromatography (EtOAc/hexanes) to yield pure compounds 7a-k.
  • 39
  • [ 593-75-9 ]
  • [ 5963-77-9 ]
  • [ 74965-38-1 ]
  • [ 104-86-9 ]
  • C26H30ClN3O4 [ No CAS ]
YieldReaction ConditionsOperation in experiment
In methanol; at 20℃; for 24h; General procedure: Into a clear solution of 2-(Boc-amino)benzaldehyde 1 (1 mmol) in methanol (5 mL) was added amine 2 (1 mmol) and stirred for 5 minutes at room temperature. Carboxylic acid 3 (1 mmol) and methyl isocyanide (4,1 mmol) were then added simultaneously. The mixture was stirred until no noticeable amounts of starting material were visible by TLC. Upon completion of the reaction, methanol was evaporated under reduced pressure and the crude Ugi products, without any purification, dissolved in a CH2Cl2 and trifluoroaceticacid mixture (1:1, 2 mL) and subsequently stirred at room temperature for 5 h. The reaction progress was monitored by TLC and upon completion of the reaction the solvent was evaporated under reduced pressure. Without any purification, the crude compound was dissolved in acetonitrile (2 mL) and K2CO3 (2 mmol) was added. The reaction was allowed to stirunder refluxing conditions for 1 h and the reaction was monitored for completion using TLC. Upon noted completion of the reaction, the mixture was cooled to room temperature and the solvent was evaporated under reduced pressure. The crude compound(s) was subjected to flash column chromatography (EtOAc/hexanes) to yield pure compounds 7a-k.
  • 40
  • [ 593-75-9 ]
  • [ 3959-05-5 ]
  • [ 74965-38-1 ]
  • [ 637-44-5 ]
  • C30H30BrN3O4 [ No CAS ]
YieldReaction ConditionsOperation in experiment
In methanol; at 20℃; for 24h; General procedure: Into a clear solution of 2-(Boc-amino)benzaldehyde 1 (1 mmol) in methanol (5 mL) was added amine 2 (1 mmol) and stirred for 5 minutes at room temperature. Carboxylic acid 3 (1 mmol) and methyl isocyanide (4,1 mmol) were then added simultaneously. The mixture was stirred until no noticeable amounts of starting material were visible by TLC. Upon completion of the reaction, methanol was evaporated under reduced pressure and the crude Ugi products, without any purification, dissolved in a CH2Cl2 and trifluoroaceticacid mixture (1:1, 2 mL) and subsequently stirred at room temperature for 5 h. The reaction progress was monitored by TLC and upon completion of the reaction the solvent was evaporated under reduced pressure. Without any purification, the crude compound was dissolved in acetonitrile (2 mL) and K2CO3 (2 mmol) was added. The reaction was allowed to stirunder refluxing conditions for 1 h and the reaction was monitored for completion using TLC. Upon noted completion of the reaction, the mixture was cooled to room temperature and the solvent was evaporated under reduced pressure. The crude compound(s) was subjected to flash column chromatography (EtOAc/hexanes) to yield pure compounds 7a-k.
  • 41
  • [ 107-94-8 ]
  • [ 593-75-9 ]
  • [ 3959-05-5 ]
  • [ 74965-38-1 ]
  • C24H29BrClN3O4 [ No CAS ]
YieldReaction ConditionsOperation in experiment
In methanol; at 20℃; for 24h; General procedure: Into a clear solution of 2-(Boc-amino)benzaldehyde 1 (1 mmol) in methanol (5 mL) was added amine 2 (1 mmol) and stirred for 5 minutes at room temperature. Then, 3-chloropropanoic acid (3, 1 mmol) and methylisocyanide (4, 1 mmol) were added to the reaction pot. The reaction was allowed to stir until no noticeable amounts of starting material were visible using TLC. Upon completion ofthe reaction, methanol was evaporated under reduced pressure and the crude Ugi products, without any purification, was dissolved in a CH2Cl2 and trifluoroacetic acid mixture(1:1, 2 mL). The reaction was then allowed to stir at room temperature for 5 h and monitored by TLC. Upon completion of the reaction, the solvent was evaporated under reduced pressure and the crude compound, without any purification, was dissolvedin acetonitrile (2 mL) and K2CO3 (2 mmol) was added. The reaction was then allowed to stir under refluxing conditions for 1 h and reaction completion was monitored usingTLC. The reaction mixture was then allowed to cool to room temperature and the solvent evaporated under reduced pressure. The crude products were subjected to flash column chromatography (EtOAc/hexanes) to yield pure compounds 8a-j.
  • 42
  • [ 107-94-8 ]
  • [ 593-75-9 ]
  • [ 74965-38-1 ]
  • [ 1003-03-8 ]
  • C22H32ClN3O4 [ No CAS ]
YieldReaction ConditionsOperation in experiment
In methanol; at 20℃; for 24h; General procedure: Into a clear solution of 2-(Boc-amino)benzaldehyde 1 (1 mmol) in methanol (5 mL) was added amine 2 (1 mmol) and stirred for 5 minutes at room temperature. Then, 3-chloropropanoic acid (3, 1 mmol) and methylisocyanide (4, 1 mmol) were added to the reaction pot. The reaction was allowed to stir until no noticeable amounts of starting material were visible using TLC. Upon completion ofthe reaction, methanol was evaporated under reduced pressure and the crude Ugi products, without any purification, was dissolved in a CH2Cl2 and trifluoroacetic acid mixture(1:1, 2 mL). The reaction was then allowed to stir at room temperature for 5 h and monitored by TLC. Upon completion of the reaction, the solvent was evaporated under reduced pressure and the crude compound, without any purification, was dissolvedin acetonitrile (2 mL) and K2CO3 (2 mmol) was added. The reaction was then allowed to stir under refluxing conditions for 1 h and reaction completion was monitored usingTLC. The reaction mixture was then allowed to cool to room temperature and the solvent evaporated under reduced pressure. The crude products were subjected to flash column chromatography (EtOAc/hexanes) to yield pure compounds 8a-j.
  • 43
  • [ 107-94-8 ]
  • [ 593-75-9 ]
  • [ 74965-38-1 ]
  • [ 3218-02-8 ]
  • C24H36ClN3O4 [ No CAS ]
YieldReaction ConditionsOperation in experiment
In methanol; at 20℃; for 24h; General procedure: Into a clear solution of 2-(Boc-amino)benzaldehyde 1 (1 mmol) in methanol (5 mL) was added amine 2 (1 mmol) and stirred for 5 minutes at room temperature. Then, 3-chloropropanoic acid (3, 1 mmol) and methylisocyanide (4, 1 mmol) were added to the reaction pot. The reaction was allowed to stir until no noticeable amounts of starting material were visible using TLC. Upon completion ofthe reaction, methanol was evaporated under reduced pressure and the crude Ugi products, without any purification, was dissolved in a CH2Cl2 and trifluoroacetic acid mixture(1:1, 2 mL). The reaction was then allowed to stir at room temperature for 5 h and monitored by TLC. Upon completion of the reaction, the solvent was evaporated under reduced pressure and the crude compound, without any purification, was dissolvedin acetonitrile (2 mL) and K2CO3 (2 mmol) was added. The reaction was then allowed to stir under refluxing conditions for 1 h and reaction completion was monitored usingTLC. The reaction mixture was then allowed to cool to room temperature and the solvent evaporated under reduced pressure. The crude products were subjected to flash column chromatography (EtOAc/hexanes) to yield pure compounds 8a-j.
  • 44
  • [ 107-94-8 ]
  • [ 2620-50-0 ]
  • [ 593-75-9 ]
  • [ 74965-38-1 ]
  • C25H30ClN3O6 [ No CAS ]
YieldReaction ConditionsOperation in experiment
In methanol; at 20℃; for 24h; General procedure: Into a clear solution of 2-(Boc-amino)benzaldehyde 1 (1 mmol) in methanol (5 mL) was added amine 2 (1 mmol) and stirred for 5 minutes at room temperature. Then, 3-chloropropanoic acid (3, 1 mmol) and methylisocyanide (4, 1 mmol) were added to the reaction pot. The reaction was allowed to stir until no noticeable amounts of starting material were visible using TLC. Upon completion ofthe reaction, methanol was evaporated under reduced pressure and the crude Ugi products, without any purification, was dissolved in a CH2Cl2 and trifluoroacetic acid mixture(1:1, 2 mL). The reaction was then allowed to stir at room temperature for 5 h and monitored by TLC. Upon completion of the reaction, the solvent was evaporated under reduced pressure and the crude compound, without any purification, was dissolvedin acetonitrile (2 mL) and K2CO3 (2 mmol) was added. The reaction was then allowed to stir under refluxing conditions for 1 h and reaction completion was monitored usingTLC. The reaction mixture was then allowed to cool to room temperature and the solvent evaporated under reduced pressure. The crude products were subjected to flash column chromatography (EtOAc/hexanes) to yield pure compounds 8a-j.
  • 45
  • [ 107-94-8 ]
  • [ 593-75-9 ]
  • [ 74965-38-1 ]
  • [ 64-04-0 ]
  • C25H32ClN3O4 [ No CAS ]
YieldReaction ConditionsOperation in experiment
In methanol; at 20℃; for 24h; General procedure: Into a clear solution of 2-(Boc-amino)benzaldehyde 1 (1 mmol) in methanol (5 mL) was added amine 2 (1 mmol) and stirred for 5 minutes at room temperature. Then, 3-chloropropanoic acid (3, 1 mmol) and methylisocyanide (4, 1 mmol) were added to the reaction pot. The reaction was allowed to stir until no noticeable amounts of starting material were visible using TLC. Upon completion ofthe reaction, methanol was evaporated under reduced pressure and the crude Ugi products, without any purification, was dissolved in a CH2Cl2 and trifluoroacetic acid mixture(1:1, 2 mL). The reaction was then allowed to stir at room temperature for 5 h and monitored by TLC. Upon completion of the reaction, the solvent was evaporated under reduced pressure and the crude compound, without any purification, was dissolvedin acetonitrile (2 mL) and K2CO3 (2 mmol) was added. The reaction was then allowed to stir under refluxing conditions for 1 h and reaction completion was monitored usingTLC. The reaction mixture was then allowed to cool to room temperature and the solvent evaporated under reduced pressure. The crude products were subjected to flash column chromatography (EtOAc/hexanes) to yield pure compounds 8a-j.
  • 46
  • [ 118454-24-3 ]
  • [ 107-94-8 ]
  • [ 593-75-9 ]
  • [ 74965-38-1 ]
  • C32H43ClN4O6 [ No CAS ]
YieldReaction ConditionsOperation in experiment
In methanol; at 20℃; for 24h; General procedure: Into a clear solution of 2-(Boc-amino)benzaldehyde 1 (1 mmol) in methanol (5 mL) was added amine 2 (1 mmol) and stirred for 5 minutes at room temperature. Then, 3-chloropropanoic acid (3, 1 mmol) and methylisocyanide (4, 1 mmol) were added to the reaction pot. The reaction was allowed to stir until no noticeable amounts of starting material were visible using TLC. Upon completion ofthe reaction, methanol was evaporated under reduced pressure and the crude Ugi products, without any purification, was dissolved in a CH2Cl2 and trifluoroacetic acid mixture(1:1, 2 mL). The reaction was then allowed to stir at room temperature for 5 h and monitored by TLC. Upon completion of the reaction, the solvent was evaporated under reduced pressure and the crude compound, without any purification, was dissolvedin acetonitrile (2 mL) and K2CO3 (2 mmol) was added. The reaction was then allowed to stir under refluxing conditions for 1 h and reaction completion was monitored usingTLC. The reaction mixture was then allowed to cool to room temperature and the solvent evaporated under reduced pressure. The crude products were subjected to flash column chromatography (EtOAc/hexanes) to yield pure compounds 8a-j.
  • 47
  • [ 593-75-9 ]
  • [ 590-93-2 ]
  • [ 74965-38-1 ]
  • [ 62-53-3 ]
  • C24H27N3O4 [ No CAS ]
YieldReaction ConditionsOperation in experiment
In methanol; at 20℃; for 24h; General procedure: Into a clear solution of 2-(Boc-amino)benzaldehyde 1 (1 mmol) in methanol (5 mL) was added amine 2 (1 mmol) and stirred for 5 minutes at room temperature. Carboxylic acid 3 (1 mmol) and methyl isocyanide (4,1 mmol) were then added simultaneously. The mixture was stirred until no noticeable amounts of starting material were visible by TLC. Upon completion of the reaction, methanol was evaporated under reduced pressure and the crude Ugi products, without any purification, dissolved in a CH2Cl2 and trifluoroaceticacid mixture (1:1, 2 mL) and subsequently stirred at room temperature for 5 h. The reaction progress was monitored by TLC and upon completion of the reaction the solvent was evaporated under reduced pressure. Without any purification, the crude compound was dissolved in acetonitrile (2 mL) and K2CO3 (2 mmol) was added. The reaction was allowed to stirunder refluxing conditions for 1 h and the reaction was monitored for completion using TLC. Upon noted completion of the reaction, the mixture was cooled to room temperature and the solvent was evaporated under reduced pressure. The crude compound(s) was subjected to flash column chromatography (EtOAc/hexanes) to yield pure compounds 7a-k.
  • 48
  • [ 593-75-9 ]
  • [ 590-93-2 ]
  • [ 74965-38-1 ]
  • [ 100-01-6 ]
  • C24H26N4O6 [ No CAS ]
YieldReaction ConditionsOperation in experiment
In methanol; at 20℃; for 24h; General procedure: Into a clear solution of 2-(Boc-amino)benzaldehyde 1 (1 mmol) in methanol (5 mL) was added amine 2 (1 mmol) and stirred for 5 minutes at room temperature. Carboxylic acid 3 (1 mmol) and methyl isocyanide (4,1 mmol) were then added simultaneously. The mixture was stirred until no noticeable amounts of starting material were visible by TLC. Upon completion of the reaction, methanol was evaporated under reduced pressure and the crude Ugi products, without any purification, dissolved in a CH2Cl2 and trifluoroaceticacid mixture (1:1, 2 mL) and subsequently stirred at room temperature for 5 h. The reaction progress was monitored by TLC and upon completion of the reaction the solvent was evaporated under reduced pressure. Without any purification, the crude compound was dissolved in acetonitrile (2 mL) and K2CO3 (2 mmol) was added. The reaction was allowed to stirunder refluxing conditions for 1 h and the reaction was monitored for completion using TLC. Upon noted completion of the reaction, the mixture was cooled to room temperature and the solvent was evaporated under reduced pressure. The crude compound(s) was subjected to flash column chromatography (EtOAc/hexanes) to yield pure compounds 7a-k.
  • 49
  • [ 74965-38-1 ]
  • [ 762-21-0 ]
  • 1-tert-butyl 2,3-diethyl quinoline-1,2,3(2H)-tricarboxylate [ No CAS ]
  • (E)-diethyl-2-(2-((tert-butoxycarbonyl)amino)benzylidene)succinate [ No CAS ]
  • diethyl-2-(2-((tert-butoxycarbonyl)amino)benzylidene)succinate [ No CAS ]
  • 50
  • [ 66086-33-7 ]
  • [ 74965-38-1 ]
  • tri-tert-butyl quinoline-1,2,3(2H)-tricarboxylate [ No CAS ]
  • 51
  • [ 74965-38-1 ]
  • [ 762-42-5 ]
  • 1-(tert-butyl) 2,3-dimethyl quinoline-1,2,3(2H)-tricarboxylate [ No CAS ]
  • 53
  • [ 74965-38-1 ]
  • [ 475250-52-3 ]
  • tert-butyl {2-[1-hydroxy-2-(4-methoxyphenyl)ethyl]phenyl}carbamate [ No CAS ]
  • 54
  • [ 74965-38-1 ]
  • [ 106-96-7 ]
  • [ 1276664-89-1 ]
  • 55
  • 5-(4-methoxyphenyl)-4-pentenol [ No CAS ]
  • [ 74965-38-1 ]
  • C24H29NO4 [ No CAS ]
  • 56
  • C14H14BrN5O*2C2HF3O2 [ No CAS ]
  • [ 74965-38-1 ]
  • (x)C2HF3O2*C21H21BrN6O [ No CAS ]
YieldReaction ConditionsOperation in experiment
29.6% Tert-butyl (2-formylphenyl)carbamate (92 mg, 0.416 mmol) was added to a solution of 6-bromo-1-methyl-2-oxo-4-(piperazin-1-yl)-1,2-dihydro-1,5-naphthyridine-3- carbonitrile bis(2,2,2-trifluoroacetate) (200 mg, 0.347 mmol) in DMF (5 mL). The reaction mixture was stirred at room temperature for 1 h, after which sodium cyanoborohydride (65.4 mg, 1.041 mmol) was added and the reaction mixture was stirred at room temperature overnight. Methanol was then added and the resultant mixture was filtered and the filtrate fractionated using reverse phase preparative HPLC using CH3OH- H2O-TFA as eluent. Homogeneous fractions were combined and concentrated in vacuo to give tert-butyl (2-((4-(6-bromo-3-cyano-1-methyl-2-oxo-1,2-dihydro-1,5-naphthyridin- 4-yl)piperazin-1-yl)methyl)phenyl)carbamate as a yellow solid. The material was dissolved in dichloromethane (5 mL) and TFA (3 mL, 38.9 mmol) was added. The reaction mixture was stirred at room temperature for 2 h, and was then concentrated under vacuum to give an orange oil. This material was further purified by using reverse phase preparative HPLC using CH3OH-H2O-TFA as eluent. Homogeneous fractions were combined and concentrated in vacuo to give a TFA salt of the title compound as a light yellow-colored solid (70 mg, 29.6 % yield). Analytical LC/MS conditions: Column: Waters XBridge C18, 2.1 mm x 50 mm, 1.7 ^m particles; Mobile Phase A: 5:95 acetonitrile:water with 10 mM ammonium acetate; Mobile Phase B: 95:5 acetonitrile:water with 10 mM ammonium acetate; Temperature: 50 C; Gradient: 0 %B to 100 %B over 3 min, then a 0.75 min hold at 100 %B; Flow: 1 mL/min; Detection: MS and UV (220 nm). LC/MS results: 2.3 min, 453.0 (M+H)+. 1H NMR (500 MHz, DMSO- d6) 7.96-7.90 (m, 1H), 7.88-7.83 (m, 1H), 7.10-6.86 (m, 2H), 6.67 (d, J=7.7 Hz, 1H), 6.54 (t, J=7.5 Hz, 1 , 3.88-3.81 (m, 4H), 3.52 (s, 3 , 3.0 (s, 2H), 2.56-2.64 (m, 4 .
  • 57
  • [ 74965-38-1 ]
  • [ 162011-90-7 ]
  • [ CAS Unavailable ]
YieldReaction ConditionsOperation in experiment
With piperidine In methanol at 25℃; Darkness; 2.2. Synthesis of o-RBZ As shown in Scheme 1 , piperidine (0.06 g, 0.70 mmol) was added to a mixture of rofecoxib (0.20 g, 0.65 mmol) and 2- boc-aminobenzaldehyde (2.60 mmol) in methanol (15.00 mL) was stirred at room temperature for 12 h in a dark atmosphere. The re- sulting precipitate was collected by filtration and washed methanol to afford the product with high purity. Afterwards, 1a (10 0.0 0 mg) was dissolved in 15 mL of tetrahydrofuran (THF), and then, 4.00 mL of concentrated hydrochloric acid was added and stirred for 1 h. A t-butyloxycarbonyl group was unfit after the reaction. The mixture was filtered, and the compound 1b was obtained.
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