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[ CAS No. 1074-36-8 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 1074-36-8
Chemical Structure| 1074-36-8
Structure of 1074-36-8 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 1074-36-8 ]

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Product Details of [ 1074-36-8 ]

CAS No. :1074-36-8 MDL No. :MFCD00016617
Formula : C7H6O2S Boiling Point : -
Linear Structure Formula :- InChI Key :LMJXSOYPAOSIPZ-UHFFFAOYSA-N
M.W : 154.19 Pubchem ID :95738
Synonyms :
Chemical Name :4-Mercaptobenzoic acid

Calculated chemistry of [ 1074-36-8 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 40.65
TPSA : 76.1 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.54 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.24
Log Po/w (XLOGP3) : 2.39
Log Po/w (WLOGP) : 1.67
Log Po/w (MLOGP) : 1.87
Log Po/w (SILICOS-IT) : 1.5
Consensus Log Po/w : 1.73

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.56

Water Solubility

Log S (ESOL) : -2.68
Solubility : 0.322 mg/ml ; 0.00209 mol/l
Class : Soluble
Log S (Ali) : -3.63
Solubility : 0.0362 mg/ml ; 0.000235 mol/l
Class : Soluble
Log S (SILICOS-IT) : -1.87
Solubility : 2.1 mg/ml ; 0.0136 mol/l
Class : Soluble

Medicinal Chemistry

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

Safety of [ 1074-36-8 ]

Signal Word:Danger Class:9
Precautionary Statements:P260-P264-P270-P273-P280-P301+P312+P330-P304+P312-P305+P351+P338-P314-P337+P313-P391-P501 UN#:3077
Hazard Statements:H302-H319-H332-H372-H400 Packing Group:Ⅲ
GHS Pictogram:

Application In Synthesis of [ 1074-36-8 ]

* 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 [ 1074-36-8 ]

[ 1074-36-8 ] Synthesis Path-Downstream   1~3

  • 1
  • conc. H2 SO4 [ No CAS ]
  • 4-[2[(t-butyldimethylsilyloxy)-ethyl]thio]benzoic acid [ No CAS ]
  • [ 1074-36-8 ]
  • [ 101166-65-8 ]
  • [ 160743-68-0 ]
YieldReaction ConditionsOperation in experiment
With hydrogenchloride; sodium hydroxide; In methanol; N,N-dimethyl-formamide; A solution of 4-mercaptobenzoic acid (5.09 g, 33 mmol) in DMF (60 ml) was added to a slurry of 60percent NaOH (2.64 g, 66 mmol) in DMF (60 ml) under argon at 0° C. This mixture was stirred at 0° C. for 90 minutes prior to the dropwise addition of a solution of 1-(tert.-butyldimethylsilyloxy)-2-iodoethane (8.59 g, 30 mmol) in DMF (30 ml). The resultant reaction mixture was stirred for 3 hours at room temperature, then poured over a mixture of 0.5N HCl (70 ml) and ice (200 g) and diluted with water (500 ml). The precipitate that formed was collected by filtration to give a peach-colored solid (9.28 g, 99percent yield) which was used without further purification. The above product 4-[2[(t-butyldimethylsilyloxy)-ethyl]thio]benzoic acid (8.75 g, 28 mmol) was dissolved in CH3 OH (300 ml) containing conc. H2 SO4 (3 ml) and this solution was refluxed overnight. The solvent was removed by concentration, in vacuo, and the residue was partitioned between saturated NaHCO3 (300 ml) and ether (300 ml). The layers were separated and the aqueous phase extracted with EtOAc (200 ml). The combined organic extracts were dried over Na2 SO4 and concentrated, in vacuo, to give an orange gum which was purified by flash chromatography. Elution with hexane/EtOAc (2:1) yielded the product as a white solid (3.53 g, 59percent yield) which melted at 58° C. The following analyses indicate that that product was methyl 4-(2-hydroxyethyl)thio benzoate: NMR(CDCL3) delta=7.94(2H, d, J=8.5 Hz), 7.36(2H,, d J=8.5 Hz), 3.90(3H, s), 3.83(2H, q, J=6.1 Hz), 3.21 (2H, t, J=6.1 Hz), 1.96(1H, t, J=6.1 Hz)
  • 2
  • conc. H2 SO4 [ No CAS ]
  • 4-[2[(t-butyldimethylsilyloxy)ethyl]thio]benzoic acid [ No CAS ]
  • [ 1074-36-8 ]
  • [ 101166-65-8 ]
  • [ 160743-68-0 ]
YieldReaction ConditionsOperation in experiment
With hydrogenchloride; sodium hydroxide; In methanol; N,N-dimethyl-formamide; A solution of 4-mercaptobenzoic acid (5.09 g, 33 mmol) in DMF (60 ml) was added to a slurry of 60percent NaOH (2.64 g, 66 mmol) in DMF (60 ml) under argon at 0° C. This mixture was stirred at 0° C. for 90 minutes prior to the dropwise addition of a solution of 1-(tert.-butyldimethylsilyloxy)-2-iodoethane (8.59 g, 30 mmol) in DMF (30 ml). The resultant reaction mixture was stirred for 3 hours at room temperature, then poured over a mixture of 0.5N HCl (70 ml) and ice (200 g) and diluted with water (500 ml). The precipitate that formed was collected by filtration to give a peach-colored solid (9.28 g, 99percent yield) which was used without further purification. The above product 4-[2[(t-butyldimethylsilyloxy)ethyl]thio]benzoic acid (8.75 g, 28mmol) was dissolved in CH3 OH (300 ml) containing conc. H2 SO4 (3 ml) and this solution was refluxed overnight. The solvent was removed by concentration, in vacuo, and the residue was partitioned between saturated NaHCO3 (300 ml) and ether (300 ml). The layers were separated and the aqueous phase extracted with EtOAc (200 ml). The combined organic extracts were dried over Na2 SO4 and concentrated, in vacuo, to give an orange gum which was purified by flash chromatography. Elution with hexane/EtOAc (2:1) yielded the product as a white solid (3.53 g, 59percent yield) which melted at 58° C. The following analyses indicate that that product was methyl 4-(2-hydroxyethyl)thio benzoate: NMR(CDCL3) delta=7.94(2H, d, J=8.5 Hz), 7.36(2H, d, J=8.5 Hz), 3.90(3H, s), 3.83(2H, q, J=6.1 Hz), 3.21 (2H, t, J=6.1 Hz), 1.96(1H, t, J=6.1 Hz)
  • 3
  • [ 1897-41-2 ]
  • [ 1074-36-8 ]
  • 4,4',4'',4'''-((3,6-dicyanobenzene-1,2,4,5-tetrayl)tetrakis(sulfanediyl))-tetrabenzoic acid [ No CAS ]
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