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[ CAS No. 129746-42-5 ] {[proInfo.proName]}

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Chemical Structure| 129746-42-5
Chemical Structure| 129746-42-5
Structure of 129746-42-5 * Storage: {[proInfo.prStorage]}
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Product Details of [ 129746-42-5 ]

CAS No. :129746-42-5 MDL No. :MFCD04039150
Formula : C11H8OS Boiling Point : -
Linear Structure Formula :- InChI Key :HOQKGZHXQLZFBT-UHFFFAOYSA-N
M.W : 188.25 Pubchem ID :4547526
Synonyms :

Calculated chemistry of [ 129746-42-5 ]

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 11
Fraction Csp3 : 0.0
Num. rotatable bonds : 2
Num. H-bond acceptors : 1.0
Num. H-bond donors : 0.0
Molar Refractivity : 55.14
TPSA : 45.31 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) : -5.54 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.05
Log Po/w (XLOGP3) : 2.69
Log Po/w (WLOGP) : 3.23
Log Po/w (MLOGP) : 2.09
Log Po/w (SILICOS-IT) : 4.36
Consensus Log Po/w : 2.89

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -3.2
Solubility : 0.12 mg/ml ; 0.000637 mol/l
Class : Soluble
Log S (Ali) : -3.29
Solubility : 0.0956 mg/ml ; 0.000508 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.13
Solubility : 0.0138 mg/ml ; 0.0000735 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.97

Safety of [ 129746-42-5 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P305+P351+P338 UN#:N/A
Hazard Statements:H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 129746-42-5 ]

* 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.

  • Upstream synthesis route of [ 129746-42-5 ]
  • Downstream synthetic route of [ 129746-42-5 ]

[ 129746-42-5 ] Synthesis Path-Upstream   1~2

  • 1
  • [ 6165-69-1 ]
  • [ 3132-99-8 ]
  • [ 129746-42-5 ]
YieldReaction ConditionsOperation in experiment
86% With sodium carbonate In 1,2-dimethoxyethane 3-(3-Thienyl)benzaldehyde (2a)
3.11 g of 3-thiopheneboronic acid (0.024 mol) are added to a solution of 3-bromobenzaldehyde (3 g, 0.016 mol) in 1,2-dimethoxyethane (80 ml), followed by addition of aqueous 2N sodium carbonate solution (5.15 g, 0.048 mol) and a catalytic amount of tetrakis(triphenylphosphine)palladium (0.56 g, 4.9 10-4 mol).
The reaction mixture is heated at 80° C. for 16 hours and is then cooled to room temperature and poured into water.
The resulting mixture is extracted with ethyl acetate and the organic phase is washed with saturated aqueous sodium chloride solution.
The organic phase is dried over magnesium sulfate and filtered, and the solvent is evaporated off under reduced pressure.
The title product is isolated by chromatography on a column of silica (eluent: 90/10 cyclohexane/ethyl acetate).
2.61 g of a pale yellow solid are recovered.
Yield: 86percent
m.p.: 59° C.
1H NMR (CDCl3) δ: 7.46 (s, 2H); 7.53-7.59 (m, 2H); 7.79 (d, J=7.68 Hz, 1H); 7.86 (d, J=8.88 Hz, 1H).
Reference: [1] Patent: US6417222, 2002, B1,
[2] ChemMedChem, 2016, p. 2194 - 2204
  • 2
  • [ 6165-69-1 ]
  • [ 129746-42-5 ]
Reference: [1] Tetrahedron Letters, 1998, vol. 39, # 24, p. 4179 - 4182
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