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[ CAS No. 112741-49-8 ] {[proInfo.proName]}

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Chemical Structure| 112741-49-8
Chemical Structure| 112741-49-8
Structure of 112741-49-8 * Storage: {[proInfo.prStorage]}
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Product Details of [ 112741-49-8 ]

CAS No. :112741-49-8 MDL No. :MFCD00074955
Formula : C21H23NO4 Boiling Point : -
Linear Structure Formula :- InChI Key :MRUKRSQUUNYOFK-RBUKOAKNSA-N
M.W : 353.41 Pubchem ID :981230
Synonyms :

Calculated chemistry of [ 112741-49-8 ]

Physicochemical Properties

Num. heavy atoms : 26
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.33
Num. rotatable bonds : 5
Num. H-bond acceptors : 4.0
Num. H-bond donors : 0.0
Molar Refractivity : 102.05
TPSA : 55.84 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : No
CYP3A4 inhibitor : Yes
Log Kp (skin permeation) : -5.72 cm/s

Lipophilicity

Log Po/w (iLOGP) : 3.12
Log Po/w (XLOGP3) : 3.86
Log Po/w (WLOGP) : 3.23
Log Po/w (MLOGP) : 3.0
Log Po/w (SILICOS-IT) : 3.06
Consensus Log Po/w : 3.26

Druglikeness

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

Water Solubility

Log S (ESOL) : -4.47
Solubility : 0.0119 mg/ml ; 0.0000335 mol/l
Class : Moderately soluble
Log S (Ali) : -4.73
Solubility : 0.00659 mg/ml ; 0.0000186 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -5.38
Solubility : 0.00146 mg/ml ; 0.00000412 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 3.69

Safety of [ 112741-49-8 ]

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 [ 112741-49-8 ]

* 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 [ 112741-49-8 ]
  • Downstream synthetic route of [ 112741-49-8 ]

[ 112741-49-8 ] Synthesis Path-Upstream   1~9

  • 1
  • [ 112741-70-5 ]
  • [ 112741-49-8 ]
YieldReaction ConditionsOperation in experiment
85% With toluene-4-sulfonic acid In toluene at 120℃; N-Boc-substituted diphenylamino alcohol (1.9g, 4.2mmol) was dissolved in toluene (25ml) and p-TsOH (70mg, 0.42mmol) was added and heated to reflux at 120 ° C overnight ). After cooling, a solid precipitated. After drying, adding a saturated aqueous solution of sodium chloride, the organic phase was separated, dried, filtered and dried to give a yellow solid. The ginger-yellow solid was recrystallized from 20 ml of absolute ethanol. The white solid was precipitated and then filtered and spin-dried to give 1.22 g of the chiral morpholino compound as a white solid, which was (2R, 3S) -2,3 Diphenyl-6-oxomorpholine-4-carboxylic acid tert-butyl ester in 85percent yield.
Reference: [1] Patent: CN104945345, 2017, B, . Location in patent: Paragraph 0105; 0107; 0116; 0118
[2] Journal of the American Chemical Society, 1988, vol. 110, # 5, p. 1547 - 1557
[3] Synlett, 2005, # 4, p. 693 - 696
[4] Organic Syntheses, 2003, vol. 80, p. 18 - 30
  • 2
  • [ 23190-16-1 ]
  • [ 112741-49-8 ]
Reference: [1] Synlett, 2005, # 4, p. 693 - 696
[2] Journal of the American Chemical Society, 1988, vol. 110, # 5, p. 1547 - 1557
[3] Chemical Communications, 2013, vol. 49, # 80, p. 9131 - 9133
[4] Organic Syntheses, 2003, vol. 80, p. 18 - 30
[5] Patent: CN104945345, 2017, B,
  • 3
  • [ 100678-82-8 ]
  • [ 112741-49-8 ]
Reference: [1] Synlett, 2005, # 4, p. 693 - 696
[2] Journal of the American Chemical Society, 1988, vol. 110, # 5, p. 1547 - 1557
[3] Organic Syntheses, 2003, vol. 80, p. 18 - 30
[4] Patent: CN104945345, 2017, B,
  • 4
  • [ 24424-99-5 ]
  • [ 100678-82-8 ]
  • [ 112741-49-8 ]
Reference: [1] Chemical Communications, 2013, vol. 49, # 80, p. 9131 - 9133
  • 5
  • [ 24424-99-5 ]
  • [ 112741-49-8 ]
Reference: [1] Journal of the American Chemical Society, 1988, vol. 110, # 5, p. 1547 - 1557
  • 6
  • [ 530-36-9 ]
  • [ 112741-49-8 ]
Reference: [1] Patent: CN104945345, 2017, B,
  • 7
  • [ 119-53-9 ]
  • [ 112741-49-8 ]
Reference: [1] Patent: CN104945345, 2017, B,
  • 8
  • [ 441-38-3 ]
  • [ 112741-49-8 ]
Reference: [1] Patent: CN104945345, 2017, B,
  • 9
  • [ 112741-49-8 ]
  • [ 144538-22-7 ]
Reference: [1] Journal of Organic Chemistry, 1992, vol. 57, # 24, p. 6527 - 6532
[2] Tetrahedron, 2002, vol. 58, # 32, p. 6311 - 6322
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