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[ CAS No. 146137-85-1 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 146137-85-1
Chemical Structure| 146137-85-1
Structure of 146137-85-1 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 146137-85-1 ]

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Product Details of [ 146137-85-1 ]

CAS No. :146137-85-1 MDL No. :MFCD07371549
Formula : C10H7IO2S Boiling Point : -
Linear Structure Formula :- InChI Key :UGNPKTSBZTYSKG-UHFFFAOYSA-N
M.W : 318.13 Pubchem ID :10881669
Synonyms :

Calculated chemistry of [ 146137-85-1 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 9
Fraction Csp3 : 0.1
Num. rotatable bonds : 2
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 65.82
TPSA : 54.54 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.56 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.69
Log Po/w (XLOGP3) : 3.78
Log Po/w (WLOGP) : 3.29
Log Po/w (MLOGP) : 3.1
Log Po/w (SILICOS-IT) : 4.43
Consensus Log Po/w : 3.46

Druglikeness

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

Water Solubility

Log S (ESOL) : -4.54
Solubility : 0.00923 mg/ml ; 0.000029 mol/l
Class : Moderately soluble
Log S (Ali) : -4.62
Solubility : 0.00765 mg/ml ; 0.000024 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -4.35
Solubility : 0.0142 mg/ml ; 0.0000448 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.54

Safety of [ 146137-85-1 ]

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

Application In Synthesis of [ 146137-85-1 ]

* 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 [ 146137-85-1 ]

[ 146137-85-1 ] Synthesis Path-Downstream   1~1

  • 1
  • [ 2365-48-2 ]
  • [ 146137-72-6 ]
  • [ 146137-85-1 ]
YieldReaction ConditionsOperation in experiment
With triethylamine; In dimethyl sulfoxide; at 20 - 70℃; for 5h;Inert atmosphere; General procedure: The crude starting material (10) was dissolved in DMSO (25 mL) and methyl thioglycolate (2.6 mL, 1.1 equiv.) was added dropwise under Ar at RT. Triethylamine (7.45 mL, 2.2 equiv.) was then added and the mixture was heated at 70 C for 5 hours. The reaction mixture was cooled to RT and poured slowly into vigorously stirred ice-water (250 mL). After 30 min of stirring, a light yellow precipitate was collected by filtration, rinsed with H2O, and dried in vacuo to afford a crude yellow solid (6.40 g, 80% crude yield). The product was used for the next reaction without further purification.
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