Home Cart 0 Sign in  
X

[ CAS No. 104680-25-3 ]

{[proInfo.proName]} ,{[proInfo.pro_purity]}
Cat. No.: {[proInfo.prAm]}
3d Animation Molecule Structure of 104680-25-3
Chemical Structure| 104680-25-3
Chemical Structure| 104680-25-3
Structure of 104680-25-3 * Storage: {[proInfo.prStorage]}
Cart0 Add to My Favorites Bulk Inquiry Add To Cart

Quality Control of [ 104680-25-3 ]

Related Doc. of [ 104680-25-3 ]

SDS
Alternatived Products of [ 104680-25-3 ]

Product Details of [ 104680-25-3 ]

CAS No. :104680-25-3 MDL No. :MFCD08059079
Formula : C10H13NO4S Boiling Point : -
Linear Structure Formula :- InChI Key :N/A
M.W :243.28 g/mol Pubchem ID :-
Synonyms :

Calculated chemistry of of [ 104680-25-3 ]

Physicochemical Properties

Num. heavy atoms : 16
Num. arom. heavy atoms : 5
Fraction Csp3 : 0.4
Num. rotatable bonds : 6
Num. H-bond acceptors : 4.0
Num. H-bond donors : 1.0
Molar Refractivity : 60.9
TPSA : 106.86 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.19 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.43
Log Po/w (XLOGP3) : 2.24
Log Po/w (WLOGP) : 1.69
Log Po/w (MLOGP) : 0.91
Log Po/w (SILICOS-IT) : 2.31
Consensus Log Po/w : 1.92

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.59
Solubility : 0.618 mg/ml ; 0.00254 mol/l
Class : Soluble
Log S (Ali) : -4.12
Solubility : 0.0185 mg/ml ; 0.0000759 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -2.28
Solubility : 1.29 mg/ml ; 0.00528 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.86

Safety of [ 104680-25-3 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P233-P260-P261-P264-P270-P271-P280-P301+P312-P302+P352-P304-P304+P340-P305+P351+P338-P312-P321-P330-P332+P313-P337+P313-P340-P362-P403-P403+P233-P405-P501 UN#:N/A
Hazard Statements:H302-H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 104680-25-3 ]

* 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 [ 104680-25-3 ]

[ 104680-25-3 ] Synthesis Path-Downstream   1~30

  • 1
  • [ 104680-25-3 ]
  • [ 80691-81-2 ]
  • [ 104680-24-2 ]
YieldReaction ConditionsOperation in experiment
With hydrogenchloride; tin(ll) chloride; sodium nitrite 1.) water, -10 to 5 deg C, 30 min, 2.) 5 deg C, 30 min; Yield given. Multistep reaction;
  • 2
  • [ 104680-25-3 ]
  • [ 91619-41-9 ]
  • Ethyl 3-[3-(3,4-dihydroquinolin-1(2H)-ylsulfonyl)phenyl]-2,4-dioxo-1,2,3,4-tetrahydrothieno[2,3-d]pyrimidine-5-carboxylate [ No CAS ]
YieldReaction ConditionsOperation in experiment
Stage #1: bis(trichloromethyl) carbonate; 2-amine-thiophene-3,4-dicarboxylic acid ethyl ester With triethylamine In tetrahydrofuran; dichloromethane at 0℃; for 1h; Stage #2: 3-[1-(1,2,3,4-tetrahydro)quinolinyl]sulfonylaniline In tetrahydrofuran; dichloromethane at 20℃; Stage #3: With sodium ethanolate In ethanol at 60℃; for 2h; 32 Ethyl 3-[3-(3,4-dihydroquinolin-1(2H)-ylsulfonyl)phenyl]-2,4-dioxo-1,2,3,4-tetrahydrothieno[2,3-d]pyrimidine-5-carboxylate Example 32 Ethyl 3-[3-(3,4-dihydroquinolin-1(2H)-ylsulfonyl)phenyl]-2,4-dioxo-1,2,3,4-tetrahydrothieno[2,3-d]pyrimidine-5-carboxylate To a solution of diethyl 2-aminothiophene-3,4-dicarboxylate (100 mg), triethylamine (0.21 ml) in dichloromethane (3 ml), a solution of triphosgene (44.5 mg) in THF (1 ml) was added at 0°C, and the mixture was stirred under nitrogen atmosphere at 0°C for 1 hr. The insoluble material was removed by filtration. 3-(3,4-Dihydroquinolin-1(2H)-ylsulfonyl)aniline (118 mg) was added, and the mixture was stirred under nitrogen atmosphere at room temperature overnight. Water was added, and the mixture was extracted with ethyl acetate. The organic layer was washed with saturated brine, and dried over magnesium sulfate. The solvent was evaporated under reduced pressure. The obtained residue was purified by basic silica gel column chromatography, and dissolved in ethanol (7 ml). A 20% solution (140 mg) of sodium ethoxide in ethanol was added, and the mixture was stirred under nitrogen atmosphere at 60°C for 2 hr. After allowing to cool to room temperature, water-saturated brine was added, and the mixture was extracted with ethyl acetate. The organic layer was washed with saturated brine, and dried over magnesium sulfate. The solvent was evaporated under reduced pressure, and the obtained residue was purified by silica gel column chromatography, and crystallized from diisopropyl ether to give the object (69.7 mg) as crystals. 1H-NMR (DMSO-d6) δ 1.23 (3H, t), 1.58-1.69 (2H, m), 2.43-2.54 (2H, m), 3.72-3.79 (2H, m), 4.21 (2H, q), 7.04-7.10 (2H, m), 7.12-7.22 (1H, m), 7.47-7.63 (5H, m), 7.73 (1H, s), 12.46 (1H, s).
  • 3
  • [ 104680-25-3 ]
  • [ 104635-64-5 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 5 steps 1: 1.) sodium nitrite, conc. hydrochloric acid, 2.) stannous chloride, conc. hydrochloric acid / 1.) water, -10 to 5 deg C, 30 min, 2.) 5 deg C, 30 min 2: 91 percent / ethanol / 1 h / Ambient temperature 3: 92 percent / 1 N sodium hydroxide / ethanol / 1 h / Ambient temperature 4: 43 percent / chlorine / CHCl3; CCl4 / 0.67 h / 10 - 15 °C 5: 74 percent / 1 N aq. sodium hydroxide / methanol / 1.5 h / 60 °C
  • 4
  • [ 104680-25-3 ]
  • [ 104650-06-8 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 3 steps 1: 1.) sodium nitrite, conc. hydrochloric acid, 2.) stannous chloride, conc. hydrochloric acid / 1.) water, -10 to 5 deg C, 30 min, 2.) 5 deg C, 30 min 2: 91 percent / ethanol / 1 h / Ambient temperature 3: 92 percent / 1 N sodium hydroxide / ethanol / 1 h / Ambient temperature
  • 5
  • [ 104680-25-3 ]
  • [ 104679-90-5 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 4 steps 1: 1.) sodium nitrite, conc. hydrochloric acid, 2.) stannous chloride, conc. hydrochloric acid / 1.) water, -10 to 5 deg C, 30 min, 2.) 5 deg C, 30 min 2: 91 percent / ethanol / 1 h / Ambient temperature 3: 92 percent / 1 N sodium hydroxide / ethanol / 1 h / Ambient temperature 4: 43 percent / chlorine / CHCl3; CCl4 / 0.67 h / 10 - 15 °C
  • 6
  • [ 104680-25-3 ]
  • [ 114652-36-7 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: 1.) sodium nitrite, conc. hydrochloric acid, 2.) stannous chloride, conc. hydrochloric acid / 1.) water, -10 to 5 deg C, 30 min, 2.) 5 deg C, 30 min 2: 91 percent / ethanol / 1 h / Ambient temperature
  • 7
  • [ 104680-25-3 ]
  • [ 259862-14-1 ]
YieldReaction ConditionsOperation in experiment
With sodium borohydrid; sodium hydrogencarbonate In water; cyclopropanecarboxylic acid 44.a a a Diethyl 2-[(cyclopropylmethyl)amino]-3,4-thiophenedicarboxylate Sodium borohydride (12.5 g) was added portionwise over 3 hours to a solution of diethyl 2-amino-3,4-thiophenedicarboxylate (25 g) in cyclopropanecarboxylic acid (125 ml). After a further 18 hours, further sodium borohydride (5 g) was added and the mixture heated at 50° C. for 18 hours. Further sodium borohydride (5 g) was added and the mixture stirred at 50° C. for 16 hours then at room temperature for 3 days. Water (500 ml) was added, the solution made alkaline by addition of sodium bicarbonate and extracted with ether (2*250 ml). Organic extracts were dried over anhydrous magnesium sulfate, filtered and evaporated under reduced pressure. The residue was purified by column chromatography over silica, eluding with ether/isohexane (2:3) to give the sub-title compound (12.1 g) as an oil. MS (+ve APCI) 298 ((M+H)+)
  • 8
  • [ 104680-25-3 ]
  • [ 1423165-49-4 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 4 steps 1.1: dimethylsulfone / 0.75 h / 135 °C 2.1: 1,8-diazabicyclo[5.4.0]undec-7-ene; (benzotriazo-1-yloxy)tris(dimethylamino)phosphonium hexafluorophosphate / acetonitrile / 20 °C 3.1: water; sodium hydroxide / methanol / 3 h / Reflux 4.1: triethylamine; diphenyl phosphoryl azide 4.2: 0.42 h / 125 °C / Microwave irradiation
Multi-step reaction with 4 steps 1.1: dimethylsulfone / 0.75 h / 135 °C 2.1: 1,8-diazabicyclo[5.4.0]undec-7-ene; (benzotriazo-1-yloxy)tris(dimethylamino)phosphonium hexafluorophosphate / acetonitrile / 20 °C 3.1: sodium hydroxide; water / methanol / 3 h / Reflux 4.1: diphenyl phosphoryl azide; triethylamine / tetrahydrofuran 4.2: 0.42 h / 125 °C / Microwave irradiation
  • 9
  • [ 104680-25-3 ]
  • [ 1423165-51-8 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1.1: dimethylsulfone / 0.75 h / 135 °C 2.1: 1,8-diazabicyclo[5.4.0]undec-7-ene; benzotriazol-1-yloxyl-tris-(pyrrolidino)-phosphonium hexafluorophosphate / acetonitrile / 0.25 h / 20 °C 2.2: 3 h / 60 °C
Multi-step reaction with 2 steps 1.1: dimethylsulfone / 0.75 h / 135 °C 2.1: 1,8-diazabicyclo[5.4.0]undec-7-ene; benzotriazol-1-yloxyl-tris-(pyrrolidino)-phosphonium hexafluorophosphate / acetonitrile / 0.25 h / 20 °C 2.2: 3 h / 60 °C
  • 10
  • [ 104680-25-3 ]
  • [ 1423165-52-9 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 3 steps 1.1: dimethylsulfone / 0.75 h / 135 °C 2.1: 1,8-diazabicyclo[5.4.0]undec-7-ene; benzotriazol-1-yloxyl-tris-(pyrrolidino)-phosphonium hexafluorophosphate / acetonitrile / 0.25 h / 20 °C 2.2: 3 h / 60 °C 3.1: water; sodium hydroxide / ethanol; tetrahydrofuran / 4 h / 80 °C
Multi-step reaction with 3 steps 1.1: dimethylsulfone / 0.75 h / 135 °C 2.1: 1,8-diazabicyclo[5.4.0]undec-7-ene; benzotriazol-1-yloxyl-tris-(pyrrolidino)-phosphonium hexafluorophosphate / acetonitrile / 0.25 h / 20 °C 2.2: 3 h / 60 °C 3.1: sodium hydroxide; water / ethanol; tetrahydrofuran / 4 h / 80 °C
  • 11
  • [ 104680-25-3 ]
  • [ 1423165-53-0 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 4 steps 1.1: dimethylsulfone / 0.75 h / 135 °C 2.1: 1,8-diazabicyclo[5.4.0]undec-7-ene; benzotriazol-1-yloxyl-tris-(pyrrolidino)-phosphonium hexafluorophosphate / acetonitrile / 0.25 h / 20 °C 2.2: 3 h / 60 °C 3.1: water; sodium hydroxide / ethanol; tetrahydrofuran / 4 h / 80 °C 4.1: 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride; benzotriazol-1-ol / N,N-dimethyl-formamide / 0.17 h / 0 °C 4.2: 20 °C
Multi-step reaction with 4 steps 1.1: dimethylsulfone / 0.75 h / 135 °C 2.1: 1,8-diazabicyclo[5.4.0]undec-7-ene; benzotriazol-1-yloxyl-tris-(pyrrolidino)-phosphonium hexafluorophosphate / acetonitrile / 0.25 h / 20 °C 2.2: 3 h / 60 °C 3.1: sodium hydroxide; water / ethanol; tetrahydrofuran / 4 h / 80 °C 4.1: benzotriazol-1-ol; 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride / N,N-dimethyl-formamide / 0.17 h / 0 °C 4.2: 20 °C
  • 12
  • [ 104680-25-3 ]
  • [ 1423165-54-1 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 5 steps 1.1: dimethylsulfone / 0.75 h / 135 °C 2.1: 1,8-diazabicyclo[5.4.0]undec-7-ene; benzotriazol-1-yloxyl-tris-(pyrrolidino)-phosphonium hexafluorophosphate / acetonitrile / 0.25 h / 20 °C 2.2: 3 h / 60 °C 3.1: water; sodium hydroxide / ethanol; tetrahydrofuran / 4 h / 80 °C 4.1: 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride; benzotriazol-1-ol / N,N-dimethyl-formamide / 0.17 h / 0 °C 4.2: 20 °C 5.1: triethylamine; trichlorophosphate / tetrahydrofuran / 2 h / 0 - 20 °C
Multi-step reaction with 5 steps 1.1: dimethylsulfone / 0.75 h / 135 °C 2.1: 1,8-diazabicyclo[5.4.0]undec-7-ene; benzotriazol-1-yloxyl-tris-(pyrrolidino)-phosphonium hexafluorophosphate / acetonitrile / 0.25 h / 20 °C 2.2: 3 h / 60 °C 3.1: sodium hydroxide; water / ethanol; tetrahydrofuran / 4 h / 80 °C 4.1: benzotriazol-1-ol; 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride / N,N-dimethyl-formamide / 0.17 h / 0 °C 4.2: 20 °C 5.1: triethylamine; trichlorophosphate / tetrahydrofuran / 2 h / 0 - 20 °C
  • 13
  • [ 104680-25-3 ]
  • [ 1423166-94-2 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 6 steps 1.1: dimethylsulfone / 0.75 h / 135 °C 2.1: 1,8-diazabicyclo[5.4.0]undec-7-ene; benzotriazol-1-yloxyl-tris-(pyrrolidino)-phosphonium hexafluorophosphate / acetonitrile / 0.25 h / 20 °C 2.2: 3 h / 60 °C 3.1: water; sodium hydroxide / ethanol; tetrahydrofuran / 4 h / 80 °C 4.1: 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride; benzotriazol-1-ol / N,N-dimethyl-formamide / 0.17 h / 0 °C 4.2: 20 °C 5.1: triethylamine; trichlorophosphate / tetrahydrofuran / 2 h / 0 - 20 °C 6.1: hydrogenchloride / 1,4-dioxane / 2 h / 0 - 20 °C
Multi-step reaction with 6 steps 1.1: dimethylsulfone / 0.75 h / 135 °C 2.1: 1,8-diazabicyclo[5.4.0]undec-7-ene; benzotriazol-1-yloxyl-tris-(pyrrolidino)-phosphonium hexafluorophosphate / acetonitrile / 0.25 h / 20 °C 2.2: 3 h / 60 °C 3.1: sodium hydroxide; water / ethanol; tetrahydrofuran / 4 h / 80 °C 4.1: benzotriazol-1-ol; 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride / N,N-dimethyl-formamide / 0.17 h / 0 °C 4.2: 20 °C 5.1: triethylamine; trichlorophosphate / tetrahydrofuran / 2 h / 0 - 20 °C 6.1: hydrogenchloride / 1,4-dioxane / 2 h / 0 - 20 °C
  • 14
  • [ 104680-25-3 ]
  • [ 1423165-55-2 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 5 steps 1.1: dimethylsulfone / 0.75 h / 135 °C 2.1: 1,8-diazabicyclo[5.4.0]undec-7-ene; (benzotriazo-1-yloxy)tris(dimethylamino)phosphonium hexafluorophosphate / acetonitrile / 20 °C 3.1: acetonitrile; dichloromethane 4.1: water; sodium hydroxide / ethanol; tetrahydrofuran / 12 h / 50 °C 5.1: HATU; N-ethyl-N,N-diisopropylamine / N,N-dimethyl-formamide / 0.33 h / 0 °C 5.2: 16 h / 20 °C
Multi-step reaction with 5 steps 1.1: dimethylsulfone / 0.75 h / 135 °C 2.1: 1,8-diazabicyclo[5.4.0]undec-7-ene; (benzotriazo-1-yloxy)tris(dimethylamino)phosphonium hexafluorophosphate / acetonitrile / 20 °C 3.1: acetonitrile; dichloromethane 4.1: sodium hydroxide; water / ethanol; tetrahydrofuran / 12 h / 50 °C 5.1: N-ethyl-N,N-diisopropylamine; HATU / N,N-dimethyl-formamide / 0.33 h / 0 °C 5.2: 16 h / 20 °C
  • 15
  • [ 104680-25-3 ]
  • [ 1423162-74-6 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 4 steps 1: dimethylsulfone / 0.75 h / 135 °C 2: 1,8-diazabicyclo[5.4.0]undec-7-ene; (benzotriazo-1-yloxy)tris(dimethylamino)phosphonium hexafluorophosphate / acetonitrile / 20 °C 3: acetonitrile; dichloromethane 4: water; sodium hydroxide / ethanol; tetrahydrofuran / 12 h / 50 °C
Multi-step reaction with 4 steps 1: dimethylsulfone / 0.75 h / 135 °C 2: 1,8-diazabicyclo[5.4.0]undec-7-ene; (benzotriazo-1-yloxy)tris(dimethylamino)phosphonium hexafluorophosphate / acetonitrile / 20 °C 3: acetonitrile; dichloromethane 4: sodium hydroxide; water / ethanol; tetrahydrofuran / 12 h / 50 °C
  • 16
  • [ 104680-25-3 ]
  • [ 1423162-68-8 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: dimethylsulfone / 0.75 h / 135 °C 2: 1,8-diazabicyclo[5.4.0]undec-7-ene; (benzotriazo-1-yloxy)tris(dimethylamino)phosphonium hexafluorophosphate / acetonitrile / 20 °C
Multi-step reaction with 2 steps 1: dimethylsulfone / 0.75 h / 135 °C 2: 1,8-diazabicyclo[5.4.0]undec-7-ene; (benzotriazo-1-yloxy)tris(dimethylamino)phosphonium hexafluorophosphate / acetonitrile / 20 °C
  • 17
  • [ 104680-25-3 ]
  • [ 1423162-69-9 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 3 steps 1: dimethylsulfone / 0.75 h / 135 °C 2: 1,8-diazabicyclo[5.4.0]undec-7-ene; (benzotriazo-1-yloxy)tris(dimethylamino)phosphonium hexafluorophosphate / acetonitrile / 20 °C 3: acetonitrile; dichloromethane
Multi-step reaction with 3 steps 1: dimethylsulfone / 0.75 h / 135 °C 2: 1,8-diazabicyclo[5.4.0]undec-7-ene; (benzotriazo-1-yloxy)tris(dimethylamino)phosphonium hexafluorophosphate / acetonitrile / 20 °C 3: acetonitrile; dichloromethane
  • 18
  • [ 104680-25-3 ]
  • [ 1423162-75-7 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 5 steps 1: dimethylsulfone / 0.75 h / 135 °C 2: 1,8-diazabicyclo[5.4.0]undec-7-ene; (benzotriazo-1-yloxy)tris(dimethylamino)phosphonium hexafluorophosphate / acetonitrile / 20 °C 3: acetonitrile; dichloromethane 4: water; sodium hydroxide / ethanol; tetrahydrofuran / 12 h / 50 °C 5: 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride; benzotriazol-1-ol / tetrahydrofuran; N,N-dimethyl-formamide / 20 °C
Multi-step reaction with 5 steps 1: dimethylsulfone / 0.75 h / 135 °C 2: 1,8-diazabicyclo[5.4.0]undec-7-ene; (benzotriazo-1-yloxy)tris(dimethylamino)phosphonium hexafluorophosphate / acetonitrile / 20 °C 3: acetonitrile; dichloromethane 4: sodium hydroxide; water / ethanol; tetrahydrofuran / 12 h / 50 °C 5: trifluoroacetic acid; benzotriazol-1-ol; 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride / N,N-dimethyl-formamide / 20 °C
  • 19
  • [ 104680-25-3 ]
  • [ 1423162-76-8 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 5 steps 1: dimethylsulfone / 0.75 h / 135 °C 2: 1,8-diazabicyclo[5.4.0]undec-7-ene; (benzotriazo-1-yloxy)tris(dimethylamino)phosphonium hexafluorophosphate / acetonitrile / 20 °C 3: acetonitrile; dichloromethane 4: water; sodium hydroxide / ethanol; tetrahydrofuran / 12 h / 50 °C 5: 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride; N-ethyl-N,N-diisopropylamine; benzotriazol-1-ol / 20 °C
Multi-step reaction with 5 steps 1: dimethylsulfone / 0.75 h / 135 °C 2: 1,8-diazabicyclo[5.4.0]undec-7-ene; (benzotriazo-1-yloxy)tris(dimethylamino)phosphonium hexafluorophosphate / acetonitrile / 20 °C 3: acetonitrile; dichloromethane 4: sodium hydroxide; water / ethanol; tetrahydrofuran / 12 h / 50 °C 5: N-ethyl-N,N-diisopropylamine; benzotriazol-1-ol; 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride / N,N-dimethyl-formamide / 20 °C
  • 20
  • [ 104680-25-3 ]
  • [ 1423162-77-9 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 5 steps 1: dimethylsulfone / 0.75 h / 135 °C 2: 1,8-diazabicyclo[5.4.0]undec-7-ene; (benzotriazo-1-yloxy)tris(dimethylamino)phosphonium hexafluorophosphate / acetonitrile / 20 °C 3: acetonitrile; dichloromethane 4: water; sodium hydroxide / ethanol; tetrahydrofuran / 12 h / 50 °C 5: ammonia; 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride; benzotriazol-1-ol / water; N,N-dimethyl-formamide / 20 °C
Multi-step reaction with 5 steps 1: dimethylsulfone / 0.75 h / 135 °C 2: 1,8-diazabicyclo[5.4.0]undec-7-ene; (benzotriazo-1-yloxy)tris(dimethylamino)phosphonium hexafluorophosphate / acetonitrile / 20 °C 3: acetonitrile; dichloromethane 4: sodium hydroxide; water / ethanol; tetrahydrofuran / 12 h / 50 °C 5: 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride; ammonia; 4-(4-benzylpiperazin-1-yl)thieno[2,3-d]pyrimidin-2-amine / water; N,N-dimethyl-formamide / 20 °C
  • 21
  • [ 104680-25-3 ]
  • [ 1423163-26-1 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 5 steps 1.1: dimethylsulfone / 0.75 h / 135 °C 2.1: 1,8-diazabicyclo[5.4.0]undec-7-ene; (benzotriazo-1-yloxy)tris(dimethylamino)phosphonium hexafluorophosphate / acetonitrile / 20 °C 3.1: water; sodium hydroxide / methanol / 3 h / Reflux 4.1: methanol; sodium tetrahydroborate / tetrahydrofuran 5.1: trifluoroacetic acid / dichloromethane / 0.5 h / 0 - 20 °C 5.2: 20 °C
Multi-step reaction with 5 steps 1.1: dimethylsulfone / 0.75 h / 135 °C 2.1: 1,8-diazabicyclo[5.4.0]undec-7-ene; (benzotriazo-1-yloxy)tris(dimethylamino)phosphonium hexafluorophosphate / acetonitrile / 20 °C 3.1: sodium hydroxide; water / methanol / 3 h / Reflux 4.1: chloroformic acid ethyl ester; triethylamine / tetrahydrofuran / 1 h / 20 °C 5.1: trifluoroacetic acid / dichloromethane / 0.5 h / 0 - 20 °C 5.2: 20 °C
  • 22
  • [ 104680-25-3 ]
  • [ 1423163-27-2 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 5 steps 1.1: dimethylsulfone / 0.75 h / 135 °C 2.1: 1,8-diazabicyclo[5.4.0]undec-7-ene; (benzotriazo-1-yloxy)tris(dimethylamino)phosphonium hexafluorophosphate / acetonitrile / 20 °C 3.1: water; sodium hydroxide / methanol / 3 h / Reflux 4.1: triethylamine; diphenyl phosphoryl azide / N,N-dimethyl-formamide / 20 h / 20 °C 4.2: 1 h / 150 °C / Microwave irradiation 5.1: trifluoroacetic acid / dichloromethane / 0.5 h / 20 °C 5.2: 20 °C
Multi-step reaction with 5 steps 1.1: dimethylsulfone / 0.75 h / 135 °C 2.1: 1,8-diazabicyclo[5.4.0]undec-7-ene; (benzotriazo-1-yloxy)tris(dimethylamino)phosphonium hexafluorophosphate / acetonitrile / 20 °C 3.1: sodium hydroxide; water / methanol / 3 h / Reflux 4.1: triethylamine / N,N-dimethyl-formamide / 20 h / 20 °C 4.2: 1 h / 150 °C / Microwave irradiation 5.1: trifluoroacetic acid / dichloromethane / 0.5 h / 20 °C 5.2: 20 °C
  • 23
  • [ 104680-25-3 ]
  • [ 1423163-37-4 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 3 steps 1: dimethylsulfone / 0.75 h / 135 °C 2: 1,8-diazabicyclo[5.4.0]undec-7-ene; (benzotriazo-1-yloxy)tris(dimethylamino)phosphonium hexafluorophosphate / acetonitrile / 20 °C 3: N-ethyl-N,N-diisopropylamine / N,N-dimethyl-formamide / 1 h / 20 °C
Multi-step reaction with 3 steps 1: dimethylsulfone / 0.75 h / 135 °C 2: 1,8-diazabicyclo[5.4.0]undec-7-ene; (benzotriazo-1-yloxy)tris(dimethylamino)phosphonium hexafluorophosphate / acetonitrile / 20 °C 3: N-ethyl-N,N-diisopropylamine / N,N-dimethyl-formamide / 1 h / 20 °C
  • 24
  • [ 104680-25-3 ]
  • [ 1423163-45-4 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 3 steps 1: dimethylsulfone / 0.75 h / 135 °C 2: 1,8-diazabicyclo[5.4.0]undec-7-ene; (benzotriazo-1-yloxy)tris(dimethylamino)phosphonium hexafluorophosphate / acetonitrile / 20 °C 3: HATU; N-ethyl-N,N-diisopropylamine / N,N-dimethyl-formamide / 12 h / 0 - 20 °C
Multi-step reaction with 3 steps 1: dimethylsulfone / 0.75 h / 135 °C 2: 1,8-diazabicyclo[5.4.0]undec-7-ene; (benzotriazo-1-yloxy)tris(dimethylamino)phosphonium hexafluorophosphate / acetonitrile / 20 °C 3: N-ethyl-N,N-diisopropylamine; HATU / N,N-dimethyl-formamide / 12 h / 0 - 20 °C
  • 25
  • [ 104680-25-3 ]
  • [ 1423163-48-7 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 3 steps 1: dimethylsulfone / 0.75 h / 135 °C 2: 1,8-diazabicyclo[5.4.0]undec-7-ene; (benzotriazo-1-yloxy)tris(dimethylamino)phosphonium hexafluorophosphate / acetonitrile / 20 °C 3: caesium carbonate / N,N-dimethyl-formamide / 12 h / 0 - 20 °C
  • 26
  • [ 104680-25-3 ]
  • [ 1423163-73-8 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 3 steps 1: dimethylsulfone / 0.75 h / 135 °C 2: 1,8-diazabicyclo[5.4.0]undec-7-ene; (benzotriazo-1-yloxy)tris(dimethylamino)phosphonium hexafluorophosphate / acetonitrile / 20 °C 3: triethylamine / dichloromethane / 12 h / 20 °C
  • 27
  • [ 104680-25-3 ]
  • [ 1423163-99-8 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 3 steps 1.1: dimethylsulfone / 0.75 h / 135 °C 2.1: 1,8-diazabicyclo[5.4.0]undec-7-ene; (benzotriazo-1-yloxy)tris(dimethylamino)phosphonium hexafluorophosphate / acetonitrile / 20 °C 3.1: triethylamine / methanol / 0.5 h / 20 °C 3.2: 2 h / 0 - 20 °C
Multi-step reaction with 3 steps 1.1: dimethylsulfone / 0.75 h / 135 °C 2.1: 1,8-diazabicyclo[5.4.0]undec-7-ene; (benzotriazo-1-yloxy)tris(dimethylamino)phosphonium hexafluorophosphate / acetonitrile / 20 °C 3.1: triethylamine / methanol / 0.5 h / 20 °C 3.2: 2 h / 0 - 20 °C
  • 28
  • [ 104680-25-3 ]
  • [ 1423165-09-6 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 7 steps 1.1: dimethylsulfone / 0.75 h / 135 °C 2.1: 1,8-diazabicyclo[5.4.0]undec-7-ene; benzotriazol-1-yloxyl-tris-(pyrrolidino)-phosphonium hexafluorophosphate / acetonitrile / 0.25 h / 20 °C 2.2: 3 h / 60 °C 3.1: water; sodium hydroxide / ethanol; tetrahydrofuran / 4 h / 80 °C 4.1: 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride; benzotriazol-1-ol / N,N-dimethyl-formamide / 0.17 h / 0 °C 4.2: 20 °C 5.1: triethylamine; trichlorophosphate / tetrahydrofuran / 2 h / 0 - 20 °C 6.1: hydrogenchloride / 1,4-dioxane / 2 h / 0 - 20 °C 7.1: triethylamine / N,N-dimethyl-formamide / 0.25 h / 20 °C 7.2: 3 h
Multi-step reaction with 7 steps 1.1: dimethylsulfone / 0.75 h / 135 °C 2.1: 1,8-diazabicyclo[5.4.0]undec-7-ene; benzotriazol-1-yloxyl-tris-(pyrrolidino)-phosphonium hexafluorophosphate / acetonitrile / 0.25 h / 20 °C 2.2: 3 h / 60 °C 3.1: sodium hydroxide; water / ethanol; tetrahydrofuran / 4 h / 80 °C 4.1: benzotriazol-1-ol; 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride / N,N-dimethyl-formamide / 0.17 h / 0 °C 4.2: 20 °C 5.1: triethylamine; trichlorophosphate / tetrahydrofuran / 2 h / 0 - 20 °C 6.1: hydrogenchloride / 1,4-dioxane / 2 h / 0 - 20 °C 7.1: triethylamine / N,N-dimethyl-formamide / 0.25 h / 20 °C 7.2: 3 h
  • 29
  • [ 104680-25-3 ]
  • [ 1423165-10-9 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 7 steps 1.1: dimethylsulfone / 0.75 h / 135 °C 2.1: 1,8-diazabicyclo[5.4.0]undec-7-ene; benzotriazol-1-yloxyl-tris-(pyrrolidino)-phosphonium hexafluorophosphate / acetonitrile / 0.25 h / 20 °C 2.2: 3 h / 60 °C 3.1: water; sodium hydroxide / ethanol; tetrahydrofuran / 4 h / 80 °C 4.1: 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride; benzotriazol-1-ol / N,N-dimethyl-formamide / 0.17 h / 0 °C 4.2: 20 °C 5.1: triethylamine; trichlorophosphate / tetrahydrofuran / 2 h / 0 - 20 °C 6.1: hydrogenchloride / 1,4-dioxane / 2 h / 0 - 20 °C 7.1: triethylamine / N,N-dimethyl-formamide / 0.25 h / 20 °C 7.2: 2 h / 20 °C
Multi-step reaction with 7 steps 1.1: dimethylsulfone / 0.75 h / 135 °C 2.1: 1,8-diazabicyclo[5.4.0]undec-7-ene; benzotriazol-1-yloxyl-tris-(pyrrolidino)-phosphonium hexafluorophosphate / acetonitrile / 0.25 h / 20 °C 2.2: 3 h / 60 °C 3.1: sodium hydroxide; water / ethanol; tetrahydrofuran / 4 h / 80 °C 4.1: benzotriazol-1-ol; 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride / N,N-dimethyl-formamide / 0.17 h / 0 °C 4.2: 20 °C 5.1: triethylamine; trichlorophosphate / tetrahydrofuran / 2 h / 0 - 20 °C 6.1: hydrogenchloride / 1,4-dioxane / 2 h / 0 - 20 °C 7.1: triethylamine / N,N-dimethyl-formamide / 0.25 h / 20 °C 7.2: 2 h / 20 °C
  • 30
  • [ 104680-25-3 ]
  • [ 1423165-11-0 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 6 steps 1.1: dimethylsulfone / 0.75 h / 135 °C 2.1: 1,8-diazabicyclo[5.4.0]undec-7-ene; (benzotriazo-1-yloxy)tris(dimethylamino)phosphonium hexafluorophosphate / acetonitrile / 20 °C 3.1: acetonitrile; dichloromethane 4.1: water; sodium hydroxide / ethanol; tetrahydrofuran / 12 h / 50 °C 5.1: HATU; N-ethyl-N,N-diisopropylamine / N,N-dimethyl-formamide / 0.33 h / 0 °C 5.2: 16 h / 20 °C 6.1: potassium <i>tert</i>-butylate / dichloromethane / 2 h / 20 °C
Multi-step reaction with 6 steps 1.1: dimethylsulfone / 0.75 h / 135 °C 2.1: 1,8-diazabicyclo[5.4.0]undec-7-ene; (benzotriazo-1-yloxy)tris(dimethylamino)phosphonium hexafluorophosphate / acetonitrile / 20 °C 3.1: acetonitrile; dichloromethane 4.1: sodium hydroxide; water / ethanol; tetrahydrofuran / 12 h / 50 °C 5.1: N-ethyl-N,N-diisopropylamine; HATU / N,N-dimethyl-formamide / 0.33 h / 0 °C 5.2: 16 h / 20 °C 6.1: potassium <i>tert</i>-butylate / dichloromethane / 2 h / 20 °C
Historical Records

Similar Product of
[ 104680-25-3 ]

Chemical Structure| 1520161-91-4

A1441348[ 1520161-91-4 ]

Dimethyl 2-aminothiophene-3,4-dicarboxylate

Reason: Derivatives

Related Functional Groups of
[ 104680-25-3 ]

Amines

Chemical Structure| 43088-42-2

[ 43088-42-2 ]

Ethyl 2-amino-4-methylthiophene-3-carboxylate

Similarity: 1.00

Chemical Structure| 4651-98-3

[ 4651-98-3 ]

Methyl 2-amino-4-methylthiophene-3-carboxylate

Similarity: 0.97

Chemical Structure| 349662-41-5

[ 349662-41-5 ]

Methyl 2-amino-4-(methoxymethyl)thiophene-3-carboxylate

Similarity: 0.97

Chemical Structure| 349662-62-0

[ 349662-62-0 ]

Methyl 2-amino-4-(hydroxymethyl)thiophene-3-carboxylate

Similarity: 0.97

Chemical Structure| 31891-06-2

[ 31891-06-2 ]

Ethyl 2-aminothiophene-3-carboxylate

Similarity: 0.95

Esters

Chemical Structure| 43088-42-2

[ 43088-42-2 ]

Ethyl 2-amino-4-methylthiophene-3-carboxylate

Similarity: 1.00

Chemical Structure| 4651-98-3

[ 4651-98-3 ]

Methyl 2-amino-4-methylthiophene-3-carboxylate

Similarity: 0.97

Chemical Structure| 349662-41-5

[ 349662-41-5 ]

Methyl 2-amino-4-(methoxymethyl)thiophene-3-carboxylate

Similarity: 0.97

Chemical Structure| 349662-62-0

[ 349662-62-0 ]

Methyl 2-amino-4-(hydroxymethyl)thiophene-3-carboxylate

Similarity: 0.97

Chemical Structure| 31891-06-2

[ 31891-06-2 ]

Ethyl 2-aminothiophene-3-carboxylate

Similarity: 0.95