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[ CAS No. 16188-55-9 ] {[proInfo.proName]}

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Chemical Structure| 16188-55-9
Chemical Structure| 16188-55-9
Structure of 16188-55-9 * Storage: {[proInfo.prStorage]}

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Product Details of [ 16188-55-9 ]

CAS No. :16188-55-9 MDL No. :MFCD00192325
Formula : C9H10O2S Boiling Point : -
Linear Structure Formula :- InChI Key :AHMLFHMRRBJCRM-UHFFFAOYSA-N
M.W : 182.24 Pubchem ID :4983912
Synonyms :

Calculated chemistry of [ 16188-55-9 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.22
Num. rotatable bonds : 3
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 49.71
TPSA : 62.6 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.9 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.6
Log Po/w (XLOGP3) : 2.13
Log Po/w (WLOGP) : 2.04
Log Po/w (MLOGP) : 2.25
Log Po/w (SILICOS-IT) : 2.11
Consensus Log Po/w : 2.02

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.48
Solubility : 0.598 mg/ml ; 0.00328 mol/l
Class : Soluble
Log S (Ali) : -3.08
Solubility : 0.153 mg/ml ; 0.000839 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.67
Solubility : 0.387 mg/ml ; 0.00212 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.4

Safety of [ 16188-55-9 ]

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 [ 16188-55-9 ]

* 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 [ 16188-55-9 ]
  • Downstream synthetic route of [ 16188-55-9 ]

[ 16188-55-9 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 5470-70-2 ]
  • [ 16188-55-9 ]
  • [ 221615-72-1 ]
YieldReaction ConditionsOperation in experiment
72% With tert-butylmagnesium chloride In tetrahydrofuran at 65 - 70℃; for 1 h; To the reaction flask was added llg (4-methylthio) phenylacetic acid,200 mL of anhydrous THF, and the mixture was heated to 65-70 ° C.Maintain T = 65-70 ° C while dropping175 Mll. 0 M t-BuMgCl in THF and5.7g6-methylpyridine-3-carboxylate50 ml of THF solution. Dropping to complete the incubation reaction for 1 hour.Cooling to room temperature, dropping 50ml4M hydrochloric acid quenching reaction, stratification, organic layer and then 50ml4M hydrochloric acid extraction,The aqueous layer was added and the aqueous layer was added with 50 g of sodium hydroxide,Heated to 40-50 ° C for 3 hours, cooled to room temperature,Filtration gave 6.9 g of a pale yellow solid, 72.0percent yield, 97.3percent pure
Reference： [1] Patent: CN104045596, 2017, B, . Location in patent: Paragraph 0040-0042
[2] Patent: CN108689917, 2018, A, . Location in patent: Paragraph 0036; 0044-0050; 0056-0061
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