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[ CAS No. 478169-65-2 ] {[proInfo.proName]}

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Chemical Structure| 478169-65-2
Chemical Structure| 478169-65-2
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Product Details of [ 478169-65-2 ]

CAS No. :478169-65-2 MDL No. :MFCD13176732
Formula : C9H7NO2S Boiling Point : -
Linear Structure Formula :- InChI Key :UQGOTDUTYINDJD-UHFFFAOYSA-N
M.W : 193.22 Pubchem ID :22610014
Synonyms :

Calculated chemistry of [ 478169-65-2 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 9
Fraction Csp3 : 0.11
Num. rotatable bonds : 2
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 50.9
TPSA : 67.43 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) : -5.9 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.13
Log Po/w (XLOGP3) : 2.23
Log Po/w (WLOGP) : 2.08
Log Po/w (MLOGP) : 1.35
Log Po/w (SILICOS-IT) : 2.96
Consensus Log Po/w : 2.15

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.82
Solubility : 0.29 mg/ml ; 0.0015 mol/l
Class : Soluble
Log S (Ali) : -3.28
Solubility : 0.101 mg/ml ; 0.000523 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.05
Solubility : 0.173 mg/ml ; 0.000893 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.9

Safety of [ 478169-65-2 ]

Signal Word:Warning Class:
Precautionary Statements:P280-P305+P351+P338 UN#:
Hazard Statements:H302 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 478169-65-2 ]

* 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 [ 478169-65-2 ]
  • Downstream synthetic route of [ 478169-65-2 ]

[ 478169-65-2 ] Synthesis Path-Upstream   1~2

  • 1
  • [ 478169-65-2 ]
  • [ 68867-17-4 ]
Reference: [1] Bioorganic and Medicinal Chemistry, 2006, vol. 14, # 24, p. 8219 - 8248
  • 2
  • [ 478169-65-2 ]
  • [ 394223-37-1 ]
YieldReaction ConditionsOperation in experiment
65% With diisobutylaluminium hydride In tetrahydrofuran; hexane at -78℃; for 2 h; To a mixture of compound B-187 (5.0 g, 26 mmol) in anhydrous tetrahydrofuran (50 mL) was added DIBAL-H (50 mL, 1 M in hexane) dropwise at -78 °C. The mixture was stirred at -78 °C for 2 hours. On completion, the reaction was quenched with water (50 mL) at 0 °C and filtered, and the filtrate was extracted with dichloromethane (3 x 100 mL). The combined organic layers were concentrated in vacuo to give compound B-188 (2.8 g, 65percent yield) as a yellow oil.
Reference: [1] Patent: WO2015/66371, 2015, A1, . Location in patent: Paragraph 00376-00377
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