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[ CAS No. 1065102-79-5 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 1065102-79-5
Chemical Structure| 1065102-79-5
Chemical Structure| 1065102-79-5
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Product Details of [ 1065102-79-5 ]

CAS No. :1065102-79-5 MDL No. :MFCD17276521
Formula : C8H8INO2 Boiling Point : -
Linear Structure Formula :- InChI Key :MZYYAXWPUHHYDZ-UHFFFAOYSA-N
M.W :277.06 Pubchem ID :63022459
Synonyms :

Calculated chemistry of [ 1065102-79-5 ]

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.12
Num. rotatable bonds : 2
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 54.84
TPSA : 52.32 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) : -6.53 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.85
Log Po/w (XLOGP3) : 2.06
Log Po/w (WLOGP) : 1.67
Log Po/w (MLOGP) : 2.21
Log Po/w (SILICOS-IT) : 1.94
Consensus Log Po/w : 1.95

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.09
Solubility : 0.223 mg/ml ; 0.000806 mol/l
Class : Soluble
Log S (Ali) : -2.79
Solubility : 0.452 mg/ml ; 0.00163 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.06
Solubility : 0.24 mg/ml ; 0.000865 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 1.82

Safety of [ 1065102-79-5 ]

Signal Word:Warning Class:
Precautionary Statements:P261-P280-P301+P312-P302+P352-P305+P351+P338 UN#:
Hazard Statements:H302-H315-H319-H335 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 1065102-79-5 ]

* 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 [ 1065102-79-5 ]

[ 1065102-79-5 ] Synthesis Path-Downstream   1~27

  • 1
  • [ 1065102-79-5 ]
  • [ 5176-28-3 ]
  • 8-amino-13,14-cis-dihydrobenzo[c]phenanthridin-6-one [ No CAS ]
YieldReaction ConditionsOperation in experiment
91% With bis-triphenylphosphine-palladium(II) chloride; zinc(II) chloride; zinc In 1,4-dioxane at 100℃; for 1h; Inert atmosphere;
  • 2
  • [ 1065102-79-5 ]
  • [ 74-88-4 ]
  • methyl 5-dimethylamino-2-iodobenzoate [ No CAS ]
YieldReaction ConditionsOperation in experiment
87% With potassium carbonate In N,N-dimethyl-formamide Inert atmosphere;
  • 3
  • [ 112239-00-6 ]
  • [ 1065102-79-5 ]
YieldReaction ConditionsOperation in experiment
93.1% With tin(II) chloride dihdyrate; ethanol at 20℃; for 1.5h; Inert atmosphere; 2.1.5. Methyl 3-amino-6-iodobenzoate (7) A mixture of compound 6 (5.63 g, 18.3 mmol), tin (II) chloride dihydrate (12.4 g, 55.0 mmol), and ethanol (40 mL) was stirred under Ar gas at room temperature for 90 min. Satl. sodium hydrogen carbonate aq. solution was added to the reaction mixture for neutralization at 0 °C, and the product was extracted with ethyl acetate. The organic layer was treated by activated charcoal, dried with sodium sulfate, and concentered in vacuo to obtain the desired product 7 as an orange gum (4.72 g, 93.1%)
85% With hydrogenchloride; tin(ll) chloride; sodium hydroxide In ethanol at 20℃; Inert atmosphere;
  • 4
  • [ 4518-10-9 ]
  • [ 1065102-79-5 ]
YieldReaction ConditionsOperation in experiment
63% With iron(III) chloride; N-iodo-succinimide; 1-butyl-3-methylimidazolium trifluoromethanesulfonimide at 20℃; for 1h; Inert atmosphere;
  • 5
  • [ 1065102-79-5 ]
  • [ 124-63-0 ]
  • methyl 2-iodo-5-(methylsulfonamido)benzoate [ No CAS ]
YieldReaction ConditionsOperation in experiment
92% With pyridine In dichloromethane at 0℃; for 2h; 29.1 Step 1) methyl 2-iodo-5- (methylsulfonamido) benzoate Step 1) methyl 2-iodo-5- (methylsulfonamido) benzoate To a solution of methyl 5-amino-2-iodobenzoate (2.78 g, 10 mmol) in dichloromethane (20 mL) was added pyridine (0.87 g, 11 mmol) , followed by methylsulfonyl chloride (1.21 g, 11 mmol) at 0 . After the addition, the mixture was stirred at 0 for 2 hours. The reaction was quenched with water (20 mL) . The resulting mixture was extracted with DCM (150 mL) . The organic layer was washed with water (50 mL) and saturated aqueous NaCl (50 mL) , dried over anhydrous Na2SO-4and concentrated in vacuo to give methyl 2-iodo-5- (methylsulfonamido) benzoate as a gray solid (3.24 g, 92) .[1248]MS (ESI, pos. ion) m/z: 355.9 [M+H]+.
  • 6
  • [ 1065102-79-5 ]
  • methyl 5-(methylsulfonamido)-2-((trimethylsilyl)ethynyl)benzoate [ No CAS ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: pyridine / dichloromethane / 2 h / 0 °C 2: copper(l) iodide; triethylamine; trans-bis(triphenylphosphine)palladium dichloride / tetrahydrofuran / 4 h / 40 - 65 °C / Inert atmosphere
  • 7
  • [ 1065102-79-5 ]
  • [ 1256488-87-5 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 3 steps 1: pyridine / dichloromethane / 2 h / 0 °C 2: copper(l) iodide; triethylamine; trans-bis(triphenylphosphine)palladium dichloride / tetrahydrofuran / 4 h / 40 - 65 °C / Inert atmosphere 3: potassium carbonate / methanol / 4 h / 20 °C
  • 8
  • [ 1065102-79-5 ]
  • methyl 2-((3-(tert-butyl)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-6-fluoro-2-methoxyphenyl)ethynyl)-5-(methylsulfonamido)benzoate [ No CAS ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 4 steps 1: pyridine / dichloromethane / 2 h / 0 °C 2: copper(l) iodide; triethylamine; trans-bis(triphenylphosphine)palladium dichloride / tetrahydrofuran / 4 h / 40 - 65 °C / Inert atmosphere 3: potassium carbonate / methanol / 4 h / 20 °C 4: copper(l) iodide; triethylamine; trans-bis(triphenylphosphine)palladium dichloride / tetrahydrofuran / 3 h / 65 °C / Inert atmosphere
  • 9
  • [ 1065102-79-5 ]
  • (E)-methyl 2-(3-(tert-butyl)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-6-fluoro-2-methoxystyryl)-5-(methylsulfonamido)benzoate [ No CAS ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 5 steps 1: pyridine / dichloromethane / 2 h / 0 °C 2: copper(l) iodide; triethylamine; trans-bis(triphenylphosphine)palladium dichloride / tetrahydrofuran / 4 h / 40 - 65 °C / Inert atmosphere 3: potassium carbonate / methanol / 4 h / 20 °C 4: copper(l) iodide; triethylamine; trans-bis(triphenylphosphine)palladium dichloride / tetrahydrofuran / 3 h / 65 °C / Inert atmosphere 5: trans-bis(triphenylphosphine)palladium dichloride; triethylsilane / water; N,N-dimethyl acetamide / 10 h / 70 °C / Inert atmosphere
  • 10
  • [ 616-79-5 ]
  • [ 1065102-79-5 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 4 steps 1.1: sodium nitrite; hydrogenchloride / water / 0.5 h / 0 °C / Inert atmosphere 1.2: 0 - 20 °C / Inert atmosphere 1.3: 20 °C 2.1: thionyl chloride / 1.5 h / Reflux 3.1: 2 h / Reflux 4.1: ethanol; tin(II) chloride dihdyrate / 1.5 h / 20 °C / Inert atmosphere
  • 11
  • sodium 5-nitro-2-iodobenzoate [ No CAS ]
  • [ 1065102-79-5 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 3 steps 1: thionyl chloride / 1.5 h / Reflux 2: 2 h / Reflux 3: ethanol; tin(II) chloride dihdyrate / 1.5 h / 20 °C / Inert atmosphere
  • 12
  • [ 1065102-79-5 ]
  • methyl 6-((2R,5R)-5-hydroxymethyl-4-oxo-tetrahydrofuran-2-yl)-(N-phenoxyacetyl)-3-aminobenzoate [ No CAS ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 3 steps 1: N,N-dimethyl-formamide / 0 - 20 °C / Inert atmosphere 2: palladium diacetate; triphenyl-arsane; tributyl-amine / N,N-dimethyl-formamide / 3.5 h / 90 °C / Inert atmosphere 3: acetic acid; tetrabutyl ammonium fluoride / N,N-dimethyl-formamide; tetrahydrofuran / 0 - 20 °C / Inert atmosphere
  • 13
  • [ 1065102-79-5 ]
  • methyl 6-(2-deoxy-β-D-ribofuranosyl)-(N-phenoxyacetyl)-3-aminobenzoate [ No CAS ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 4 steps 1.1: N,N-dimethyl-formamide / 0 - 20 °C / Inert atmosphere 2.1: palladium diacetate; triphenyl-arsane; tributyl-amine / N,N-dimethyl-formamide / 3.5 h / 90 °C / Inert atmosphere 3.1: acetic acid; tetrabutyl ammonium fluoride / N,N-dimethyl-formamide; tetrahydrofuran / 0 - 20 °C / Inert atmosphere 4.1: acetic acid / acetonitrile / 0.25 h / 0 °C 4.2: 3 h / 20 °C / Inert atmosphere
  • 14
  • [ 1065102-79-5 ]
  • C42H41NO9 [ No CAS ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 5 steps 1.1: N,N-dimethyl-formamide / 0 - 20 °C / Inert atmosphere 2.1: palladium diacetate; triphenyl-arsane; tributyl-amine / N,N-dimethyl-formamide / 3.5 h / 90 °C / Inert atmosphere 3.1: acetic acid; tetrabutyl ammonium fluoride / N,N-dimethyl-formamide; tetrahydrofuran / 0 - 20 °C / Inert atmosphere 4.1: acetic acid / acetonitrile / 0.25 h / 0 °C 4.2: 3 h / 20 °C / Inert atmosphere 5.1: pyridine; triethylamine; dmap / 2 h / 20 °C / Inert atmosphere
  • 15
  • [ 1065102-79-5 ]
  • C51H58N3O10P [ No CAS ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 6 steps 1.1: N,N-dimethyl-formamide / 0 - 20 °C / Inert atmosphere 2.1: palladium diacetate; triphenyl-arsane; tributyl-amine / N,N-dimethyl-formamide / 3.5 h / 90 °C / Inert atmosphere 3.1: acetic acid; tetrabutyl ammonium fluoride / N,N-dimethyl-formamide; tetrahydrofuran / 0 - 20 °C / Inert atmosphere 4.1: acetic acid / acetonitrile / 0.25 h / 0 °C 4.2: 3 h / 20 °C / Inert atmosphere 5.1: pyridine; triethylamine; dmap / 2 h / 20 °C / Inert atmosphere 6.1: N-ethyl-N,N-diisopropylamine / dichloromethane / 0 - 20 °C / Inert atmosphere
  • 16
  • [ 1065102-79-5 ]
  • 6-(2-deoxy-β-D-ribofuranosyl)-3-aminobenzoic acid triethylammonium salt [ No CAS ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 5 steps 1.1: N,N-dimethyl-formamide / 0 - 20 °C / Inert atmosphere 2.1: palladium diacetate; triphenyl-arsane; tributyl-amine / N,N-dimethyl-formamide / 3.5 h / 90 °C / Inert atmosphere 3.1: acetic acid; tetrabutyl ammonium fluoride / N,N-dimethyl-formamide; tetrahydrofuran / 0 - 20 °C / Inert atmosphere 4.1: acetic acid / acetonitrile / 0.25 h / 0 °C 4.2: 3 h / 20 °C / Inert atmosphere 5.1: sodium hydroxide / water / 48 h / 55 °C
  • 17
  • [ 1065102-79-5 ]
  • C33H51NO7Si2 [ No CAS ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: N,N-dimethyl-formamide / 0 - 20 °C / Inert atmosphere 2: palladium diacetate; triphenyl-arsane; tributyl-amine / N,N-dimethyl-formamide / 3.5 h / 90 °C / Inert atmosphere
  • 18
  • [ 14316-61-1 ]
  • [ 1065102-79-5 ]
  • methyl N-phenoxyacetyl-3-amino-6-iodobenzoate [ No CAS ]
YieldReaction ConditionsOperation in experiment
82.3% In N,N-dimethyl-formamide; at 0 - 20℃;Inert atmosphere; Phenoxyacetyl anhydride (2.45 g, 8.56 mmol) was added to a solution of compound 7 (1.98 g, 7.15 mmol) in DMF (15 mL) under Ar gas at 0 C. After stirring under Ar gas at room temperature for 120 min, the reaction mixture was evaporated to dryness. The crude product was purified by silica gel column chromatography (ethyl acetate:hexane 1:9 to 4:6 v/v) to obtain the desired product 8 as a light brown solid (2.42 g, 82.3%)
  • 19
  • [ 860567-09-5 ]
  • [ 1065102-79-5 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: 2 h / Reflux 2: ethanol; tin(II) chloride dihdyrate / 1.5 h / 20 °C / Inert atmosphere
  • 20
  • [ 35661-39-3 ]
  • [ 1065102-79-5 ]
  • methyl (S)-5-(2-((((9H-fluoren-9-yl)methoxy)carbonyl)amino)propanamido)-2-iodobenzoate [ No CAS ]
YieldReaction ConditionsOperation in experiment
With N-ethyl-N,N-diisopropylamine; O-(7-azabenzotriazol-1-yl)-n,n,n',n'-tetramethyluronium hexafluoro-phosphate In N,N-dimethyl-formamide at 20℃; for 2h; Methyl (S)-5-(2-((((9H-fluoren-9-yl)methoxy)carbonyl)amino)propanamido)-2-iodobenzoate (XS17) Amine XS99 (0.800 g, 2.89 mmol, prepared as described in: Ozaki et al, Tetrahedron, 2017, 73, 7177-7184) and Fmoc-Ala-OH (0.944 g, 3.03 mmol) were dissolved in DMF (9.6 mL). DIPEA (2.02 mL, 11.6 mmol) was added, followed by portion wise addition of HATU (1.59 g, 4.18 mmol) during 1 h. The reaction mixture was then stirred for 1 h at RT. The reaction mixture was concentrated and taken up in EtOAc (50 mL). The organic layer was washed with aq. KHSO4 (0.5 M, 2 x 25 mL), sat. aq. NaHCO3 (25 mL) and brine (100 mL), dried over Na2SO4 and concentrated. The crude product was purified by flash chromatography (silica gel, EtOAc:DCM 0:1 to 30:70) to yield amide XS17 (1.17 g, 71%) as a pale yellow solid. 1H NMR (400 MHz, CDCl3) ppm = 8.48 (br s, 1H), 7.99-7.91 (m, 1H), 7.86 (d, J = 8.6 Hz, 1H), 7.75 (d, J = 7.5 Hz, 2H), 7.60-7.51 (m, 2H), 7.43-7.32 (m, 3H), 7.30-7.23 (m, 2H), 5.30 (br s, 1H), 4.49 (d, J = 6.6 Hz, 2H), 4.36 (br s, 1H), 4.21 (t, J = 6.7 Hz, 1H), 3.89 (s, 3H), 1.45 (d, J = 6.9 Hz, 3H). 13C NMR (100 MHz, CDCl3) ppm = 170.4, 166.4, 143.5, 143.4, 141.7, 141.3, 137.8, 135.3, 127.9, 127.2, 127.1, 124.9, 124.0, 122.2, 120.1, 87.3, 67.4, 52.6, 47.1, 17.5. MS (ESI+) calc. for C26H24IN2O5+ [M+H]+ 571.07, found 571.27.
With N-ethyl-N,N-diisopropylamine; O-(7-azabenzotriazol-1-yl)-n,n,n',n'-tetramethyluronium hexafluoro-phosphate In N,N-dimethyl-formamide at 20℃; for 2h; Methyl (S)-5-(2-((((9H-fluoren-9-yl)methoxy)carbonyl)amino)propanamido)-2-iodobenzoate (XS17) Amine XS99 (0.800 g, 2.89 mmol, prepared as described in: Ozaki et al, Tetrahedron, 2017, 73, 7177-7184) and Fmoc-Ala-OH (0.944 g, 3.03 mmol) were dissolved in DMF (9.6 mL). DIPEA (2.02 mL, 11.6 mmol) was added, followed by portion wise addition of HATU (1.59 g, 4.18 mmol) during 1 h. The reaction mixture was then stirred for 1 h at RT. The reaction mixture was concentrated and taken up in EtOAc (50 mL). The organic layer was washed with aq. KHSO4 (0.5 M, 2 x 25 mL), sat. aq. NaHCO3 (25 mL) and brine (100 mL), dried over Na2SO4 and concentrated. The crude product was purified by flash chromatography (silica gel, EtOAc:DCM 0:1 to 30:70) to yield amide XS17 (1.17 g, 71%) as a pale yellow solid. 1H NMR (400 MHz, CDCl3) ppm = 8.48 (br s, 1H), 7.99-7.91 (m, 1H), 7.86 (d, J = 8.6 Hz, 1H), 7.75 (d, J = 7.5 Hz, 2H), 7.60-7.51 (m, 2H), 7.43-7.32 (m, 3H), 7.30-7.23 (m, 2H), 5.30 (br s, 1H), 4.49 (d, J = 6.6 Hz, 2H), 4.36 (br s, 1H), 4.21 (t, J = 6.7 Hz, 1H), 3.89 (s, 3H), 1.45 (d, J = 6.9 Hz, 3H). 13C NMR (100 MHz, CDCl3) ppm = 170.4, 166.4, 143.5, 143.4, 141.7, 141.3, 137.8, 135.3, 127.9, 127.2, 127.1, 124.9, 124.0, 122.2, 120.1, 87.3, 67.4, 52.6, 47.1, 17.5. MS (ESI+) calc. for C26H24IN2O5+ [M+H]+ 571.07, found 571.27.
  • 21
  • [ 1065102-79-5 ]
  • methyl 5-((S)-2-((S)-2-((tert-butoxycarbonyl)amino)-3-methylbutanamido)propanamido)-2-iodobenzoate [ No CAS ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 3 steps 1: O-(7-azabenzotriazol-1-yl)-n,n,n',n'-tetramethyluronium hexafluoro-phosphate; N-ethyl-N,N-diisopropylamine / N,N-dimethyl-formamide / 2 h / 20 °C 2: piperidine / N,N-dimethyl-formamide / 0.25 h 3: N-ethyl-N,N-diisopropylamine / N,N-dimethyl-formamide / 20 °C
  • 22
  • [ 1065102-79-5 ]
  • methyl 5-((S)-2-((S)-2-((tert-butoxycarbonyl)amino)-3-methylbutanamido)propanamido)-2-ethynylbenzoate [ No CAS ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 5 steps 1: O-(7-azabenzotriazol-1-yl)-n,n,n',n'-tetramethyluronium hexafluoro-phosphate; N-ethyl-N,N-diisopropylamine / N,N-dimethyl-formamide / 2 h / 20 °C 2: piperidine / N,N-dimethyl-formamide / 0.25 h 3: N-ethyl-N,N-diisopropylamine / N,N-dimethyl-formamide / 20 °C 4: copper (I) iodide; [1,1'-bis(diphenylphosphino)ferrocene]dichloropalladium(II); triethylamine / N,N-dimethyl-formamide / 3.5 h / 80 °C / Inert atmosphere; Microwave irradiation 5: potassium carbonate; methanol / 1 h / 20 °C
  • 23
  • [ 1065102-79-5 ]
  • (S)-5-(4-(4-((S)-2-((S)-2-((tert-butoxycarbonyl)amino)-3-methylbutanamido) propanamido)-2-(methoxycarbonyl)phenyl)-1H-1,2,3-triazol-1-yl)-2-(4-(2-(2,4-diaminopteridin-6-yl)ethyl)benzamido)pentanoic acid [ No CAS ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 6 steps 1: O-(7-azabenzotriazol-1-yl)-n,n,n',n'-tetramethyluronium hexafluoro-phosphate; N-ethyl-N,N-diisopropylamine / N,N-dimethyl-formamide / 2 h / 20 °C 2: piperidine / N,N-dimethyl-formamide / 0.25 h 3: N-ethyl-N,N-diisopropylamine / N,N-dimethyl-formamide / 20 °C 4: copper (I) iodide; [1,1'-bis(diphenylphosphino)ferrocene]dichloropalladium(II); triethylamine / N,N-dimethyl-formamide / 3.5 h / 80 °C / Inert atmosphere; Microwave irradiation 5: potassium carbonate; methanol / 1 h / 20 °C 6: copper(II) sulphate; sodium (R)-5-((S)-1,2-dihydroxyethyl)-4-hydroxy-2-oxo-2,5-dihydrofuran-3-olate / N,N-dimethyl-formamide; water monomer / 18 h / 20 °C / Inert atmosphere
  • 24
  • [ 1065102-79-5 ]
  • 2-(1-((S)-4-carboxy-4-(4-(2-(2,4-diaminopteridin-6-yl)ethyl)benzamido)butyl)-1H-1,2,3-triazol-4-yl)-5-((S)-2-((S)-2-(6-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)hexanamido)-3-methylbutanamido)propanamido)benzoic acid [ No CAS ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 8 steps 1.1: O-(7-azabenzotriazol-1-yl)-n,n,n',n'-tetramethyluronium hexafluoro-phosphate; N-ethyl-N,N-diisopropylamine / N,N-dimethyl-formamide / 2 h / 20 °C 2.1: piperidine / N,N-dimethyl-formamide / 0.25 h 3.1: N-ethyl-N,N-diisopropylamine / N,N-dimethyl-formamide / 20 °C 4.1: copper (I) iodide; [1,1'-bis(diphenylphosphino)ferrocene]dichloropalladium(II); triethylamine / N,N-dimethyl-formamide / 3.5 h / 80 °C / Inert atmosphere; Microwave irradiation 5.1: potassium carbonate; methanol / 1 h / 20 °C 6.1: copper(II) sulphate; sodium (R)-5-((S)-1,2-dihydroxyethyl)-4-hydroxy-2-oxo-2,5-dihydrofuran-3-olate / N,N-dimethyl-formamide; water monomer / 18 h / 20 °C / Inert atmosphere 7.1: tetrahydrofuran / 5.5 h / 10 °C / Alkaline conditions 8.1: trifluoroacetic acid / dichloromethane / 15 h / 0 °C 8.2: 240 h / 0 °C
  • 25
  • [ 1065102-79-5 ]
  • C11H13IN2O3 [ No CAS ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: O-(7-azabenzotriazol-1-yl)-n,n,n',n'-tetramethyluronium hexafluoro-phosphate; N-ethyl-N,N-diisopropylamine / N,N-dimethyl-formamide / 2 h / 20 °C 2: piperidine / N,N-dimethyl-formamide / 0.25 h
  • 26
  • [ 1065102-79-5 ]
  • C26H39N3O6Si [ No CAS ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 4 steps 1: O-(7-azabenzotriazol-1-yl)-n,n,n',n'-tetramethyluronium hexafluoro-phosphate; N-ethyl-N,N-diisopropylamine / N,N-dimethyl-formamide / 2 h / 20 °C 2: piperidine / N,N-dimethyl-formamide / 0.25 h 3: N-ethyl-N,N-diisopropylamine / N,N-dimethyl-formamide / 20 °C 4: copper (I) iodide; [1,1'-bis(diphenylphosphino)ferrocene]dichloropalladium(II); triethylamine / N,N-dimethyl-formamide / 3.5 h / 80 °C / Inert atmosphere; Microwave irradiation
  • 27
  • [ 1065102-79-5 ]
  • C42H51N13O9 [ No CAS ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 7 steps 1: O-(7-azabenzotriazol-1-yl)-n,n,n',n'-tetramethyluronium hexafluoro-phosphate; N-ethyl-N,N-diisopropylamine / N,N-dimethyl-formamide / 2 h / 20 °C 2: piperidine / N,N-dimethyl-formamide / 0.25 h 3: N-ethyl-N,N-diisopropylamine / N,N-dimethyl-formamide / 20 °C 4: copper (I) iodide; [1,1'-bis(diphenylphosphino)ferrocene]dichloropalladium(II); triethylamine / N,N-dimethyl-formamide / 3.5 h / 80 °C / Inert atmosphere; Microwave irradiation 5: potassium carbonate; methanol / 1 h / 20 °C 6: copper(II) sulphate; sodium (R)-5-((S)-1,2-dihydroxyethyl)-4-hydroxy-2-oxo-2,5-dihydrofuran-3-olate / N,N-dimethyl-formamide; water monomer / 18 h / 20 °C / Inert atmosphere 7: tetrahydrofuran / 5.5 h / 10 °C / Alkaline conditions
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Dimethyl 5-amino-2,4,6-triiodoisophthalate

Similarity: 0.92

Chemical Structure| 147494-20-0

[ 147494-20-0 ]

Methyl 2-amino-6-iodobenzoate

Similarity: 0.89

Amines

Chemical Structure| 98546-30-6

[ 98546-30-6 ]

Methyl 4-amino-2-iodobenzoate

Similarity: 0.96

Chemical Structure| 283173-76-2

[ 283173-76-2 ]

Methyl 3-amino-2-iodobenzoate

Similarity: 0.94

Chemical Structure| 154921-11-6

[ 154921-11-6 ]

Dimethyl 5-amino-2,4,6-triiodoisophthalate

Similarity: 0.92

Chemical Structure| 57772-59-5

[ 57772-59-5 ]

5-Amino-2-iodobenzoic acid

Similarity: 0.90

Chemical Structure| 147494-20-0

[ 147494-20-0 ]

Methyl 2-amino-6-iodobenzoate

Similarity: 0.89

Iodides

Chemical Structure| 98546-30-6

[ 98546-30-6 ]

Methyl 4-amino-2-iodobenzoate

Similarity: 0.96

Chemical Structure| 283173-76-2

[ 283173-76-2 ]

Methyl 3-amino-2-iodobenzoate

Similarity: 0.94

Chemical Structure| 154921-11-6

[ 154921-11-6 ]

Dimethyl 5-amino-2,4,6-triiodoisophthalate

Similarity: 0.92

Chemical Structure| 57772-59-5

[ 57772-59-5 ]

5-Amino-2-iodobenzoic acid

Similarity: 0.90

Chemical Structure| 147494-20-0

[ 147494-20-0 ]

Methyl 2-amino-6-iodobenzoate

Similarity: 0.89