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[ CAS No. 74598-06-4 ] {[proInfo.proName]}

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Chemical Structure| 74598-06-4
Chemical Structure| 74598-06-4
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Product Details of [ 74598-06-4 ]

CAS No. :74598-06-4 MDL No. :MFCD19053225
Formula : C8H7ClO3S Boiling Point : -
Linear Structure Formula :- InChI Key :GJTHZLGIEUAJIM-UHFFFAOYSA-N
M.W : 218.66 Pubchem ID :12605960
Synonyms :

Calculated chemistry of [ 74598-06-4 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 5
Fraction Csp3 : 0.25
Num. rotatable bonds : 4
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 50.8
TPSA : 71.61 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) : -5.8 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.21
Log Po/w (XLOGP3) : 2.58
Log Po/w (WLOGP) : 2.39
Log Po/w (MLOGP) : 1.2
Log Po/w (SILICOS-IT) : 3.52
Consensus Log Po/w : 2.38

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.84
Solubility : 0.315 mg/ml ; 0.00144 mol/l
Class : Soluble
Log S (Ali) : -3.73
Solubility : 0.0405 mg/ml ; 0.000185 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.72
Solubility : 0.417 mg/ml ; 0.00191 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.64

Safety of [ 74598-06-4 ]

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 [ 74598-06-4 ]

* 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 [ 74598-06-4 ]

[ 74598-06-4 ] Synthesis Path-Downstream   1~19

  • 1
  • [ 74598-06-4 ]
  • [ 74598-15-5 ]
YieldReaction ConditionsOperation in experiment
92% With hydroxylamine In ethanol at 0℃; for 2h;
  • 2
  • [ 74598-06-4 ]
  • [ 74598-10-0 ]
YieldReaction ConditionsOperation in experiment
With sodium sulfide In ethanol for 1h;
  • 3
  • [ 74598-05-3 ]
  • [ 74598-06-4 ]
YieldReaction ConditionsOperation in experiment
90% With sulfuric acid for 4h;
  • 5
  • [ 74598-03-1 ]
  • [ 74598-06-4 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 4 steps 1: SOCl2 3: 94 percent / bromine / CCl4 / 5 h / Heating; Irradiation 4: 90 percent / H2SO4 / 4 h
  • 6
  • [ 91505-29-2 ]
  • [ 74598-06-4 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 3 steps 2: 94 percent / bromine / CCl4 / 5 h / Heating; Irradiation 3: 90 percent / H2SO4 / 4 h
  • 7
  • [ 74598-04-2 ]
  • [ 74598-06-4 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: 94 percent / bromine / CCl4 / 5 h / Heating; Irradiation 2: 90 percent / H2SO4 / 4 h
  • 8
  • [ 74598-06-4 ]
  • [ 74598-12-2 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 4 steps 1: 92 percent / NH2OH / ethanol / 2 h / 0 °C 2: 79 percent / NaHS, DMSO / acetone / 2 h / Heating 3: 74 percent / dimethylsulfoxide / 0.08 h / 170 °C / other 2,3-disubstituted thiophens; various conditions 4: 90 percent / H2SO4 / H2O / 1 h / 100 °C
Multi-step reaction with 5 steps 1: Na2S / ethanol / 1 h 2: acetone / 2 h / Ambient temperature 3: 68 percent / NH2OH*HCl, NaOAc / ethanol / 1 h / 0 °C 4: 66 percent / bis-(2-hydroxy-ethyl) ether / 0.5 h / 200 °C 5: 90 percent / H2SO4 / H2O / 1 h / 100 °C
  • 9
  • [ 74598-06-4 ]
  • [ 74598-18-8 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 3 steps 1: 92 percent / NH2OH / ethanol / 2 h / 0 °C 2: 93 percent / acetic anhydride / 4 h / Heating 3: NaHS, DMSO / acetone / 2 h / Ambient temperature
  • 10
  • [ 74598-06-4 ]
  • [ 74598-14-4 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: 92 percent / NH2OH / ethanol / 2 h / 0 °C 2: 93 percent / acetic anhydride / 4 h / Heating
  • 12
  • [ 74598-06-4 ]
  • [ 74598-08-6 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: 92 percent / NH2OH / ethanol / 2 h / 0 °C 2: 79 percent / NaHS, DMSO / acetone / 2 h / Heating
  • 13
  • [ 74598-06-4 ]
  • [ 74598-16-6 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 3 steps 1: 92 percent / NH2OH / ethanol / 2 h / 0 °C 2: 93 percent / acetic anhydride / 4 h / Heating 3: 84 percent / H2O2, NaOH / ethanol; H2O / 2 h / Heating
  • 14
  • [ 74598-06-4 ]
  • [ 74598-20-2 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 4 steps 1: 92 percent / NH2OH / ethanol / 2 h / 0 °C 2: 93 percent / acetic anhydride / 4 h / Heating 3: 84 percent / H2O2, NaOH / ethanol; H2O / 2 h / Heating 4: 93 percent / NaHS, DMSO / acetone / Ambient temperature
  • 15
  • [ 74598-06-4 ]
  • [ 74598-09-7 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: Na2S / ethanol / 1 h 2: acetone / 2 h / Ambient temperature
  • 16
  • [ 74598-06-4 ]
  • [ 74625-80-2 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 3 steps 1: Na2S / ethanol / 1 h 2: acetone / 2 h / Ambient temperature 3: 68 percent / NH2OH*HCl, NaOAc / ethanol / 1 h / 0 °C
  • 17
  • [ 74598-06-4 ]
  • [ 74598-17-7 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 4 steps 1: 92 percent / NH2OH / ethanol / 2 h / 0 °C 2: 93 percent / acetic anhydride / 4 h / Heating 3: NaHS, DMSO / acetone / 2 h / Ambient temperature 4: 77 percent / iodine / ethanol
  • 18
  • [ 74598-06-4 ]
  • [ 74598-19-9 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 5 steps 1: 92 percent / NH2OH / ethanol / 2 h / 0 °C 2: 93 percent / acetic anhydride / 4 h / Heating 3: 84 percent / H2O2, NaOH / ethanol; H2O / 2 h / Heating 4: 93 percent / NaHS, DMSO / acetone / Ambient temperature 5: 89 percent / iodine, KI, NaOH / H2O
  • 19
  • [ 74598-06-4 ]
  • [ 3773-71-5 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 5 steps 1: 92 percent / NH2OH / ethanol / 2 h / 0 °C 2: 79 percent / NaHS, DMSO / acetone / 2 h / Heating 3: 74 percent / dimethylsulfoxide / 0.08 h / 170 °C / other 2,3-disubstituted thiophens; various conditions 4: 90 percent / H2SO4 / H2O / 1 h / 100 °C 5: 85 percent / copper bronze / quinoline / 190 - 200 °C
Multi-step reaction with 6 steps 1: Na2S / ethanol / 1 h 2: acetone / 2 h / Ambient temperature 3: 68 percent / NH2OH*HCl, NaOAc / ethanol / 1 h / 0 °C 4: 66 percent / bis-(2-hydroxy-ethyl) ether / 0.5 h / 200 °C 5: 90 percent / H2SO4 / H2O / 1 h / 100 °C 6: 85 percent / copper bronze / quinoline / 190 - 200 °C
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