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[ CAS No. 1622-54-4 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 1622-54-4
Chemical Structure| 1622-54-4
Chemical Structure| 1622-54-4
Structure of 1622-54-4 * Storage: {[proInfo.prStorage]}
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Product Details of [ 1622-54-4 ]

CAS No. :1622-54-4 MDL No. :MFCD00101206
Formula : C13H12O2S Boiling Point : -
Linear Structure Formula :- InChI Key :BYSDXOIAAYZTBJ-UHFFFAOYSA-N
M.W : 232.30 Pubchem ID :74186
Synonyms :

Calculated chemistry of [ 1622-54-4 ]

Physicochemical Properties

Num. heavy atoms : 16
Num. arom. heavy atoms : 11
Fraction Csp3 : 0.15
Num. rotatable bonds : 4
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 65.54
TPSA : 65.54 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.32 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.07
Log Po/w (XLOGP3) : 3.38
Log Po/w (WLOGP) : 3.23
Log Po/w (MLOGP) : 2.8
Log Po/w (SILICOS-IT) : 4.25
Consensus Log Po/w : 3.15

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 0.0
Bioavailability Score : 0.85

Water Solubility

Log S (ESOL) : -3.65
Solubility : 0.0515 mg/ml ; 0.000222 mol/l
Class : Soluble
Log S (Ali) : -4.43
Solubility : 0.00853 mg/ml ; 0.0000367 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -4.37
Solubility : 0.00982 mg/ml ; 0.0000423 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.11

Safety of [ 1622-54-4 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P264-P270-P271-P280-P301+P312-P302+P352-P304+P340-P330-P363-P501 UN#:N/A
Hazard Statements:H302-H312-H332 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 1622-54-4 ]

* 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 [ 1622-54-4 ]

[ 1622-54-4 ] Synthesis Path-Downstream   1~11

  • 1
  • 2-(2-Thiophen-2-yl-ethyl)-benzoic acid ethyl ester [ No CAS ]
  • [ 1622-54-4 ]
YieldReaction ConditionsOperation in experiment
With potassium hydroxide In ethanol for 2h; Heating;
  • 2
  • 3-Thiophen-2-ylmethyl-3H-isobenzofuran-1-one [ No CAS ]
  • [ 1622-54-4 ]
YieldReaction ConditionsOperation in experiment
2% With chloro-trimethyl-silane; sodium iodide In acetonitrile for 2h; Heating;
  • 3
  • [ 1966-89-8 ]
  • [ 1622-54-4 ]
YieldReaction ConditionsOperation in experiment
80% With sodium hydroxide; hydrogen at 100℃; for 12h;
  • 4
  • [ 1622-54-4 ]
  • [ 1622-55-5 ]
YieldReaction ConditionsOperation in experiment
60% With PPA In xylene at 120 - 130℃; for 2h;
  • 5
  • [ 98-03-3 ]
  • [ 1622-54-4 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: 45 percent / sodium hydride / dimethylformamide / 12 h / 20 °C 2: 80 percent / aq. sodium hydroxide; hydrogen / Pd/C / 12 h / 100 °C / 15200 Torr
  • 6
  • [ 2417-73-4 ]
  • [ 1622-54-4 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 3 steps 1: 80 percent / 5 h / 150 °C 2: 80 percent / potassium hydroxide / tetrahydrofuran / 0.25 h / 20 °C 3: 80 percent / aq. sodium hydroxide; hydrogen / Pd/C / 12 h / 100 °C / 15200 Torr
  • 7
  • [ 89-71-4 ]
  • [ 1622-54-4 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 4 steps 1: 82 percent / N-bromosuccinimide; benzoylperoxide / CCl4 / 2 h / Heating 2: 80 percent / 5 h / 150 °C 3: 80 percent / potassium hydroxide / tetrahydrofuran / 0.25 h / 20 °C 4: 80 percent / aq. sodium hydroxide; hydrogen / Pd/C / 12 h / 100 °C / 15200 Torr
Multi-step reaction with 2 steps 1: 45 percent / sodium hydride / dimethylformamide / 12 h / 20 °C 2: 80 percent / aq. sodium hydroxide; hydrogen / Pd/C / 12 h / 100 °C / 15200 Torr
  • 8
  • [ 216368-49-9 ]
  • [ 1622-54-4 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: 80 percent / potassium hydroxide / tetrahydrofuran / 0.25 h / 20 °C 2: 80 percent / aq. sodium hydroxide; hydrogen / Pd/C / 12 h / 100 °C / 15200 Torr
  • 9
  • [ 98-03-3 ]
  • [ 1622-54-4 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 3 steps 2: H2 / 5percent Pd/C / ethanol / 2 h / 3102.9 Torr 3: KOH / ethanol / 2 h / Heating
  • 10
  • [ 59636-00-9 ]
  • [ 1622-54-4 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 3 steps 2: H2 / 5percent Pd/C / ethanol / 2 h / 3102.9 Torr 3: KOH / ethanol / 2 h / Heating
  • 11
  • 2-((E)-2-Thiophen-2-yl-vinyl)-benzoic acid ethyl ester [ No CAS ]
  • [ 1622-54-4 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: H2 / 5percent Pd/C / ethanol / 2 h / 3102.9 Torr 2: KOH / ethanol / 2 h / Heating
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