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[ CAS No. 19989-66-3 ]

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3d Animation Molecule Structure of 19989-66-3
Chemical Structure| 19989-66-3
Chemical Structure| 19989-66-3
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Product Details of [ 19989-66-3 ]

CAS No. :19989-66-3 MDL No. :MFCD04972625
Formula : C8H7NOS Boiling Point : -
Linear Structure Formula :- InChI Key :OZGXSRLIKDPNMX-UHFFFAOYSA-N
M.W :165.21 Pubchem ID :17860385
Synonyms :

Calculated chemistry of [ 19989-66-3 ]

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 9
Fraction Csp3 : 0.12
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 45.75
TPSA : 61.36 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) : -6.51 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.88
Log Po/w (XLOGP3) : 1.12
Log Po/w (WLOGP) : 1.64
Log Po/w (MLOGP) : 0.91
Log Po/w (SILICOS-IT) : 2.98
Consensus Log Po/w : 1.71

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.11
Solubility : 1.28 mg/ml ; 0.00777 mol/l
Class : Soluble
Log S (Ali) : -2.0
Solubility : 1.64 mg/ml ; 0.00995 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.79
Solubility : 0.267 mg/ml ; 0.00162 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.85

Safety of [ 19989-66-3 ]

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

Application In Synthesis of [ 19989-66-3 ]

* 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 [ 19989-66-3 ]
  • Downstream synthetic route of [ 19989-66-3 ]

[ 19989-66-3 ] Synthesis Path-Upstream   1~2

  • 1
  • [ 19989-66-3 ]
  • [ 19989-67-4 ]
YieldReaction ConditionsOperation in experiment
88% With manganese(IV) oxide In dichloromethane at 20℃; for 16 h; To a mixture of compound B-183 (3.5 g, 21 mmol) in anhydrous dichloromethane (20 mL) was added manganese dioxide (14 g, 0.21 mol) at room temperature. The mixture was stirred at room temperature for 16 hours. On completion, the reaction was filtered, and the filtrate was concentrated in vacuo to give compound B-184 (3.0 g, 88percent yield) as a yellow solid.
Reference: [1] Patent: WO2015/66371, 2015, A1, . Location in patent: Paragraph 00368-00369
[2] Journal of the American Chemical Society, 2008, vol. 130, # 20, p. 6404 - 6410
[3] Journal of Medicinal Chemistry, 1968, vol. 11, # 2, p. 270 - 273
  • 2
  • [ 19989-66-3 ]
  • [ 499770-85-3 ]
YieldReaction ConditionsOperation in experiment
51% With carbon tetrabromide; triphenylphosphine In dichloromethane at 20℃; To an ice-cold solution of 71c (607 mg, 3.68 mmol), CBr4 (1.33 g, 4.02 mmol) and DCM (4 mL) was added dropwise a solution of triphenylphosphine (1.05 g, 4.01 mmol) in DCM (4 mL). The resulting solution was gradually warmed to RT and stirred overnight. The crude reaction mixture was concentrated and chromatographed on SiO2 eluting with a EtOAc/hexane gradient (10 to 15percent EtOAc) to afford 430 mg (51percent)of 71d as white solid: 1H NMR (300 MHz, CDCl3): 9.02 (s, 1H), 8.10 (d, 1H, J=8.5 Hz), 7.99 (d, 1H, J=1.8 Hz), 7.55 (1H, dd, J=8.5 Hz, 1.8 Hz), 4.65 (s, 2H).
Reference: [1] Patent: US2006/40927, 2006, A1, . Location in patent: Page/Page column 38
[2] Patent: US2005/209274, 2005, A1, . Location in patent: Page/Page column 36
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