Home Cart 0 Sign in  
X

[ CAS No. 74598-04-2 ] {[proInfo.proName]}

,{[proInfo.pro_purity]}
Cat. No.: {[proInfo.prAm]}
3d Animation Molecule Structure of 74598-04-2
Chemical Structure| 74598-04-2
Chemical Structure| 74598-04-2
Structure of 74598-04-2 * Storage: {[proInfo.prStorage]}
Cart0 Add to My Favorites Add to My Favorites Bulk Inquiry Inquiry Add To Cart

Quality Control of [ 74598-04-2 ]

Related Doc. of [ 74598-04-2 ]

Alternatived Products of [ 74598-04-2 ]

Product Details of [ 74598-04-2 ]

CAS No. :74598-04-2 MDL No. :MFCD19053224
Formula : C8H9ClO2S Boiling Point : -
Linear Structure Formula :- InChI Key :XZTXAKUKHNXJQJ-UHFFFAOYSA-N
M.W :204.67 Pubchem ID :12605958
Synonyms :

Calculated chemistry of [ 74598-04-2 ]

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 5
Fraction Csp3 : 0.38
Num. rotatable bonds : 3
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 50.38
TPSA : 54.54 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.08 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.69
Log Po/w (XLOGP3) : 3.48
Log Po/w (WLOGP) : 2.89
Log Po/w (MLOGP) : 2.17
Log Po/w (SILICOS-IT) : 3.79
Consensus Log Po/w : 3.0

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.41
Solubility : 0.0793 mg/ml ; 0.000388 mol/l
Class : Soluble
Log S (Ali) : -4.31
Solubility : 0.0101 mg/ml ; 0.0000492 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -3.16
Solubility : 0.143 mg/ml ; 0.000697 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.62

Safety of [ 74598-04-2 ]

Signal Word:Warning Class:
Precautionary Statements:P261-P264-P270-P271-P280-P301+P312-P302+P352-P304+P340-P305+P351+P338-P330-P332+P313-P337+P313-P362-P403+P233-P405-P501 UN#:
Hazard Statements:H302-H312-H315-H319-H332-H335 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 74598-04-2 ]

* 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 [ 74598-04-2 ]

[ 74598-04-2 ] Synthesis Path-Downstream   1~20

  • 1
  • [ 64-17-5 ]
  • [ 91505-29-2 ]
  • [ 74598-04-2 ]
YieldReaction ConditionsOperation in experiment
Yield given;
  • 2
  • [ 74598-04-2 ]
  • [ 74598-05-3 ]
YieldReaction ConditionsOperation in experiment
94% With bromine In tetrachloromethane for 5h; Heating; Irradiation;
  • 4
  • [ 74598-03-1 ]
  • [ 74598-04-2 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: SOCl2
  • 5
  • [ 74598-04-2 ]
  • [ 74598-12-2 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 6 steps 1: 94 percent / bromine / CCl4 / 5 h / Heating; Irradiation 2: 90 percent / H2SO4 / 4 h 3: 92 percent / NH2OH / ethanol / 2 h / 0 °C 4: 79 percent / NaHS, DMSO / acetone / 2 h / Heating 5: 74 percent / dimethylsulfoxide / 0.08 h / 170 °C / other 2,3-disubstituted thiophens; various conditions 6: 90 percent / H2SO4 / H2O / 1 h / 100 °C
Multi-step reaction with 7 steps 1: 94 percent / bromine / CCl4 / 5 h / Heating; Irradiation 2: 90 percent / H2SO4 / 4 h 3: Na2S / ethanol / 1 h 4: acetone / 2 h / Ambient temperature 5: 68 percent / NH2OH*HCl, NaOAc / ethanol / 1 h / 0 °C 6: 66 percent / bis-(2-hydroxy-ethyl) ether / 0.5 h / 200 °C 7: 90 percent / H2SO4 / H2O / 1 h / 100 °C
  • 6
  • [ 74598-04-2 ]
  • [ 74598-18-8 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 5 steps 1: 94 percent / bromine / CCl4 / 5 h / Heating; Irradiation 2: 90 percent / H2SO4 / 4 h 3: 92 percent / NH2OH / ethanol / 2 h / 0 °C 4: 93 percent / acetic anhydride / 4 h / Heating 5: NaHS, DMSO / acetone / 2 h / Ambient temperature
  • 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
  • [ 74598-04-2 ]
  • [ 74598-14-4 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 4 steps 1: 94 percent / bromine / CCl4 / 5 h / Heating; Irradiation 2: 90 percent / H2SO4 / 4 h 3: 92 percent / NH2OH / ethanol / 2 h / 0 °C 4: 93 percent / acetic anhydride / 4 h / Heating
  • 10
  • [ 74598-04-2 ]
  • [ 74598-08-6 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 4 steps 1: 94 percent / bromine / CCl4 / 5 h / Heating; Irradiation 2: 90 percent / H2SO4 / 4 h 3: 92 percent / NH2OH / ethanol / 2 h / 0 °C 4: 79 percent / NaHS, DMSO / acetone / 2 h / Heating
  • 11
  • [ 74598-04-2 ]
  • [ 74598-15-5 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 3 steps 1: 94 percent / bromine / CCl4 / 5 h / Heating; Irradiation 2: 90 percent / H2SO4 / 4 h 3: 92 percent / NH2OH / ethanol / 2 h / 0 °C
  • 12
  • [ 74598-04-2 ]
  • [ 74598-16-6 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 5 steps 1: 94 percent / bromine / CCl4 / 5 h / Heating; Irradiation 2: 90 percent / H2SO4 / 4 h 3: 92 percent / NH2OH / ethanol / 2 h / 0 °C 4: 93 percent / acetic anhydride / 4 h / Heating 5: 84 percent / H2O2, NaOH / ethanol; H2O / 2 h / Heating
  • 13
  • [ 74598-04-2 ]
  • [ 74598-20-2 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 6 steps 1: 94 percent / bromine / CCl4 / 5 h / Heating; Irradiation 2: 90 percent / H2SO4 / 4 h 3: 92 percent / NH2OH / ethanol / 2 h / 0 °C 4: 93 percent / acetic anhydride / 4 h / Heating 5: 84 percent / H2O2, NaOH / ethanol; H2O / 2 h / Heating 6: 93 percent / NaHS, DMSO / acetone / Ambient temperature
  • 14
  • [ 74598-04-2 ]
  • [ 74598-09-7 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 4 steps 1: 94 percent / bromine / CCl4 / 5 h / Heating; Irradiation 2: 90 percent / H2SO4 / 4 h 3: Na2S / ethanol / 1 h 4: acetone / 2 h / Ambient temperature
  • 15
  • [ 74598-04-2 ]
  • [ 74625-80-2 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 5 steps 1: 94 percent / bromine / CCl4 / 5 h / Heating; Irradiation 2: 90 percent / H2SO4 / 4 h 3: Na2S / ethanol / 1 h 4: acetone / 2 h / Ambient temperature 5: 68 percent / NH2OH*HCl, NaOAc / ethanol / 1 h / 0 °C
  • 16
  • [ 74598-04-2 ]
  • [ 74598-17-7 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 6 steps 1: 94 percent / bromine / CCl4 / 5 h / Heating; Irradiation 2: 90 percent / H2SO4 / 4 h 3: 92 percent / NH2OH / ethanol / 2 h / 0 °C 4: 93 percent / acetic anhydride / 4 h / Heating 5: NaHS, DMSO / acetone / 2 h / Ambient temperature 6: 77 percent / iodine / ethanol
  • 17
  • [ 74598-04-2 ]
  • [ 74598-19-9 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 7 steps 1: 94 percent / bromine / CCl4 / 5 h / Heating; Irradiation 2: 90 percent / H2SO4 / 4 h 3: 92 percent / NH2OH / ethanol / 2 h / 0 °C 4: 93 percent / acetic anhydride / 4 h / Heating 5: 84 percent / H2O2, NaOH / ethanol; H2O / 2 h / Heating 6: 93 percent / NaHS, DMSO / acetone / Ambient temperature 7: 89 percent / iodine, KI, NaOH / H2O
  • 18
  • [ 74598-04-2 ]
  • [ 74598-10-0 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 3 steps 1: 94 percent / bromine / CCl4 / 5 h / Heating; Irradiation 2: 90 percent / H2SO4 / 4 h 3: Na2S / ethanol / 1 h
  • 19
  • [ 74598-04-2 ]
  • [ 3773-71-5 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 7 steps 1: 94 percent / bromine / CCl4 / 5 h / Heating; Irradiation 2: 90 percent / H2SO4 / 4 h 3: 92 percent / NH2OH / ethanol / 2 h / 0 °C 4: 79 percent / NaHS, DMSO / acetone / 2 h / Heating 5: 74 percent / dimethylsulfoxide / 0.08 h / 170 °C / other 2,3-disubstituted thiophens; various conditions 6: 90 percent / H2SO4 / H2O / 1 h / 100 °C 7: 85 percent / copper bronze / quinoline / 190 - 200 °C
Multi-step reaction with 8 steps 1: 94 percent / bromine / CCl4 / 5 h / Heating; Irradiation 2: 90 percent / H2SO4 / 4 h 3: Na2S / ethanol / 1 h 4: acetone / 2 h / Ambient temperature 5: 68 percent / NH2OH*HCl, NaOAc / ethanol / 1 h / 0 °C 6: 66 percent / bis-(2-hydroxy-ethyl) ether / 0.5 h / 200 °C 7: 90 percent / H2SO4 / H2O / 1 h / 100 °C 8: 85 percent / copper bronze / quinoline / 190 - 200 °C
  • 20
  • [ 14282-78-1 ]
  • ethyl 4-methylthiophene-2-carboxylate [ No CAS ]
  • sodium thiosulfate [ No CAS ]
  • [ 74598-04-2 ]
  • [ 74598-03-1 ]
YieldReaction ConditionsOperation in experiment
With sodium hydroxide; sulfuryl dichloride; In tetrahydrofuran; ethanol; acetonitrile; Reference Example 145 5-Chloro-4-methyl-2-thiophenecarboxylic Acid 4-Methyl-2-thiophenecarboxylic acid ethyl ester (3.4 g) synthesised in accordance with the method of Reference Example 140 was dissolved in acetonitrile (30 ml), and sulfuryl chloride (2.4 ml) in acetonitrile (20 ml) was added dropwise. The mixture was stirred at room-temperature for 30 minutes, and 10% aqueous sodium thiosulfate (100 ml) was added. The mixture was stirred at room temperature for 2 hours and extracted with diethyl ether. The extract was washed with saturated aqueous sodium chloride, dried over anhydrous magnesium sulfate and concentrated under reduced pressure. The residue was purified by silica gel column chromatography, and the desired fractions were concentrated under reduced pressure to give 5-chloro-<strong>[14282-78-1]4-methyl-2-thiophenecarboxylic acid</strong> ethyl ester (4.09 g). 5-Chloro-<strong>[14282-78-1]4-methyl-2-thiophenecarboxylic acid</strong> ethyl ester (4.09 g) was dissolved in a mixture of ethanol (20 ml) and tetrahydrofuran (20 ml), and 1N aqueous sodium hydroxide (40 ml) was added. The mixture was stirred at 60 C for 2 hours and washed with diethyl ether. The aqueous layer was acidified with 1N hydrochloric acid and extracted with ethyl acetate. The extract was dried over anhydrous magnesium sulfate and concentrated under reduced pressure to give 5-chloro-<strong>[14282-78-1]4-methyl-2-thiophenecarboxylic acid</strong> (2.37 g) as crystals. mp 144-145 C.
Same Skeleton Products
Historical Records

Related Functional Groups of
[ 74598-04-2 ]

Chlorides

Chemical Structure| 74598-06-4

[ 74598-06-4 ]

Ethyl 5-chloro-4-formylthiophene-2-carboxylate

Similarity: 0.96

Chemical Structure| 5751-82-6

[ 5751-82-6 ]

Ethyl 5-chlorothiophene-2-carboxylate

Similarity: 0.88

Chemical Structure| 1223748-49-9

[ 1223748-49-9 ]

5-Chloro-4-(chloromethyl)thiophene-2-carboxylic acid

Similarity: 0.83

Chemical Structure| 74598-06-4

[ 74598-06-4 ]

Ethyl 5-chloro-4-formylthiophene-2-carboxylate

Similarity: 0.96

Chemical Structure| 5751-82-6

[ 5751-82-6 ]

Ethyl 5-chlorothiophene-2-carboxylate

Similarity: 0.88

Esters

Chemical Structure| 74598-06-4

[ 74598-06-4 ]

Ethyl 5-chloro-4-formylthiophene-2-carboxylate

Similarity: 0.96

Chemical Structure| 5751-82-6

[ 5751-82-6 ]

Ethyl 5-chlorothiophene-2-carboxylate

Similarity: 0.88

Chemical Structure| 14282-79-2

[ 14282-79-2 ]

Ethyl 4-methylthiophene-2-carboxylate

Similarity: 0.81

Chemical Structure| 74598-06-4

[ 74598-06-4 ]

Ethyl 5-chloro-4-formylthiophene-2-carboxylate

Similarity: 0.96

Chemical Structure| 5751-82-6

[ 5751-82-6 ]

Ethyl 5-chlorothiophene-2-carboxylate

Similarity: 0.88