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[ CAS No. 150560-58-0 ] {[proInfo.proName]}

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Chemical Structure| 150560-58-0
Chemical Structure| 150560-58-0
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Product Details of [ 150560-58-0 ]

CAS No. :150560-58-0 MDL No. :MFCD02947184
Formula : C11H11NO2 Boiling Point : -
Linear Structure Formula :- InChI Key :LFNQRSQKXQFHDB-UHFFFAOYSA-N
M.W : 189.21 Pubchem ID :589802
Synonyms :

Calculated chemistry of [ 150560-58-0 ]

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.27
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 56.74
TPSA : 46.17 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) : -6.06 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.48
Log Po/w (XLOGP3) : 1.96
Log Po/w (WLOGP) : 1.37
Log Po/w (MLOGP) : 1.08
Log Po/w (SILICOS-IT) : 2.48
Consensus Log Po/w : 1.67

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.5
Solubility : 0.6 mg/ml ; 0.00317 mol/l
Class : Soluble
Log S (Ali) : -2.55
Solubility : 0.528 mg/ml ; 0.00279 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.6
Solubility : 0.0472 mg/ml ; 0.000249 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.75

Safety of [ 150560-58-0 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P280-P305+P351+P338 UN#:N/A
Hazard Statements:H317-H319 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 150560-58-0 ]

* 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 [ 150560-58-0 ]
  • Downstream synthetic route of [ 150560-58-0 ]

[ 150560-58-0 ] Synthesis Path-Upstream   1~8

  • 1
  • [ 68701-52-0 ]
  • [ 150560-58-0 ]
YieldReaction ConditionsOperation in experiment
98.7% at 20 - 30℃; for 2.16667 h; To 294 g of 95percent sulfuric acid was added 41.2 g of isonitrosoaceto-p-isopropylanilide at room temperature. Then, the temperature was raised to 30 ° C. over 10 minutes, and the mixture was stirred at the same temperature for 2 hours. After completion of the reaction, the reaction solution was added dropwise to a separate vessel charged with 419 g of water, and the precipitate was filtered. Washed with 1,300 g of water and dried in a dryer at 60 ° C. to obtain 37.3 g of 5-isopropyl isatin. The yield was 98.7percent, the purity was 98.1 wtpercent, and the melting point was 137 to 140 ° C. In this example, the molar ratio of isonitrosoaceto-p-isopropylanilide to sulfuric acid is 1: 14.3.
Reference: [1] Patent: JP2018/150285, 2018, A, . Location in patent: Paragraph 0024-0031; 0036
[2] Indian Journal of Chemistry - Section B Organic and Medicinal Chemistry, 2004, vol. 43, # 7, p. 1585 - 1587
  • 2
  • [ 1421739-77-6 ]
  • [ 150560-58-0 ]
YieldReaction ConditionsOperation in experiment
64% at 80℃; for 0.416667 h; Cooling with ice General procedure: A round-bottom flask is charged with concentrated sulfuric acid (33 ml) and is magnetically stirred at 50 °C open to the atmosphere. To the acid was added 2-[(benzyloxy)imino]-N-(4-n-hexylphenyl) (11 g, 32.5 mmole) in portions over 30 minutes. On completion of the addition the mixture was heated at 80 °C for an additional 10 minutes then allowed to cool to room temperature. The dark viscous solution was subsequently added in portions with rapid stirring to ice (750 ml). The crude product was isolated by vacuum filtration, and the filter cake washed with water. The crude product was dried under vacuum to give 6.3 g (85 percent) of an orange solid.#10;#10;
Reference: [1] Tetrahedron Letters, 2013, vol. 54, # 8, p. 1008 - 1011
  • 3
  • [ 302-17-0 ]
  • [ 99-88-7 ]
  • [ 150560-58-0 ]
Reference: [1] European Journal of Medicinal Chemistry, 2016, vol. 124, p. 809 - 819
  • 4
  • [ 201230-82-2 ]
  • [ 150560-58-0 ]
Reference: [1] Synthesis, 2003, # 13, p. 2047 - 2052
[2] Synlett, 1999, # SPEC. ISS., p. 945 - 947
  • 5
  • [ 79-37-8 ]
  • [ 99-88-7 ]
  • [ 150560-58-0 ]
Reference: [1] Acta Chimica Slovenica, 2010, vol. 57, # 2, p. 466 - 469
  • 6
  • [ 99-88-7 ]
  • [ 150560-58-0 ]
Reference: [1] Journal of Medicinal Chemistry, 2007, vol. 50, # 1, p. 21 - 39
[2] Indian Journal of Chemistry - Section B Organic and Medicinal Chemistry, 2004, vol. 43, # 7, p. 1585 - 1587
  • 7
  • [ 51605-97-1 ]
  • [ 150560-58-0 ]
Reference: [1] Synthesis, 2003, # 13, p. 2047 - 2052
  • 8
  • [ 5271-67-0 ]
  • [ 150560-58-0 ]
  • [ 1404437-62-2 ]
Reference: [1] ACS Medicinal Chemistry Letters, 2012, vol. 3, # 12, p. 1034 - 1038
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