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[ CAS No. 10134-95-9 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 10134-95-9
Chemical Structure| 10134-95-9
Chemical Structure| 10134-95-9
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Product Details of [ 10134-95-9 ]

CAS No. :10134-95-9 MDL No. :MFCD01929340
Formula : C9H6O2S Boiling Point : -
Linear Structure Formula :- InChI Key :REVHWEJAHDLSTJ-UHFFFAOYSA-N
M.W : 178.21 Pubchem ID :1051638
Synonyms :

Calculated chemistry of [ 10134-95-9 ]

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 9
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 48.78
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) : -5.63 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.61
Log Po/w (XLOGP3) : 2.47
Log Po/w (WLOGP) : 2.6
Log Po/w (MLOGP) : 1.96
Log Po/w (SILICOS-IT) : 3.0
Consensus Log Po/w : 2.33

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.99
Solubility : 0.182 mg/ml ; 0.00102 mol/l
Class : Soluble
Log S (Ali) : -3.49
Solubility : 0.0576 mg/ml ; 0.000323 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.71
Solubility : 0.344 mg/ml ; 0.00193 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.77

Safety of [ 10134-95-9 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H332-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 10134-95-9 ]

* 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 [ 10134-95-9 ]
  • Downstream synthetic route of [ 10134-95-9 ]

[ 10134-95-9 ] Synthesis Path-Upstream   1~2

  • 1
  • [ 5118-13-8 ]
  • [ 124-38-9 ]
  • [ 10134-95-9 ]
YieldReaction ConditionsOperation in experiment
74%
Stage #1: With iodine; magnesium In tetrahydrofuran at 50 - 55℃; for 1.5 h;
Stage #2: at 23℃; for 0.25 - 0.333333 h;
Stage #3: With hydrogenchloride; water In tetrahydrofuran at 0℃;
EXAMPLE 202-{5-Chloro-2-[3-(4-methylpiperazin-1-yl)-propylamino]-pyrimidin-4-yl}-benzo[b]thiophene-4-carboxylic acid cyclopropylamide tri-hydrochloride(A). Preparation of benzo[b]thiophene-4-carboxylic acid; A few crystals of iodine are added to a stirred suspension of magnesium (Mg) (4.79 g, 197 mmol) in anhydrous THF (100 mL) under nitrogen atmosphere, then a solution of 4-bromo-benzo-thiophene (40.0 g, 188 mmol) in anhydrous THF (150 mL) is added dropwise. Initially only 5percent of the total amount is added (ca. 1 mL) to start the reaction, after that the rest of the amount is added at the rate to keep the reaction temperature around 50-55° C. This takes around 30 minutes and finally the reaction is heated at 50° C. for 1 hour. When most of the Mg is consumed, the reaction is cooled to 23° C. and CO2 gas (generated from dry ice in a flask) is bubbled into the solution. This reaction is exothermic and the temperature of the solution is kept around 23° C. by means of an ice bath. The bubbling continues for 15-20 minutes until a copious precipitate appears. The reaction is carefully quenched with aqueous 10percent HCl at 0° C. Aqueous sodium chloride is added and the mixture is extracted with EtOAc. The organic phase is extracted with aqueous 2 M sodium hydroxide (NaOH) and the aqueous phase is then acidified with aqueous 37percent HCl to pH 1 to form a suspension. After filtration and drying, the title compound is obtained as a white solid (24.9 g, 74percent yield).
Reference: [1] Patent: US2008/306082, 2008, A1, . Location in patent: Page/Page column 18
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  • [ 246177-18-4 ]
  • [ 107-21-1 ]
  • [ 10134-95-9 ]
Reference: [1] Patent: US6420391, 2002, B1,
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