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[ CAS No. 57772-50-6 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 57772-50-6
Chemical Structure| 57772-50-6
Chemical Structure| 57772-50-6
Structure of 57772-50-6 * Storage: {[proInfo.prStorage]}
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Product Details of [ 57772-50-6 ]

CAS No. :57772-50-6 MDL No. :MFCD00075027
Formula : C8H11NO Boiling Point : -
Linear Structure Formula :- InChI Key :FWTCWZZOKOBJIR-UHFFFAOYSA-N
M.W : 137.18 Pubchem ID :577176
Synonyms :

Calculated chemistry of [ 57772-50-6 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.25
Num. rotatable bonds : 1
Num. H-bond acceptors : 1.0
Num. H-bond donors : 2.0
Molar Refractivity : 41.94
TPSA : 46.25 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 : Yes
Log Kp (skin permeation) : -6.24 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.62
Log Po/w (XLOGP3) : 1.27
Log Po/w (WLOGP) : 0.93
Log Po/w (MLOGP) : 1.21
Log Po/w (SILICOS-IT) : 1.42
Consensus Log Po/w : 1.29

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.87
Solubility : 1.86 mg/ml ; 0.0135 mol/l
Class : Very soluble
Log S (Ali) : -1.84
Solubility : 1.98 mg/ml ; 0.0144 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.23
Solubility : 0.817 mg/ml ; 0.00596 mol/l
Class : Soluble

Medicinal Chemistry

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

Safety of [ 57772-50-6 ]

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 [ 57772-50-6 ]

* 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 [ 57772-50-6 ]
  • Downstream synthetic route of [ 57772-50-6 ]

[ 57772-50-6 ] Synthesis Path-Upstream   1~6

  • 1
  • [ 4389-45-1 ]
  • [ 57772-50-6 ]
YieldReaction ConditionsOperation in experiment
97% With lithium aluminium tetrahydride In tetrahydrofuran at 20℃; for 3.5 h; General procedure: To a suspension of lithium aluminum hydride (20.4 mmol) in THF (10 mL) was added benzoic acid (8.5 mmol) dissolved in THF (24 mL) dropwise over 20 minutes at room temperature. The reaction continued to stir at room temperature for 3.5 h, and then was quenched at 0 °C with H2O (10 mL). The suspension was filtered through a Celite plug with EtOAc (100 mL), washed with brine (30 mL), dried with MgSO4 and concentrated in vacuo.
Reference: [1] Chemical Communications, 2017, vol. 53, # 1, p. 216 - 219
[2] Organic Letters, 2017, vol. 19, # 12, p. 3219 - 3222
[3] Tetrahedron Letters, 2017, vol. 58, # 40, p. 3795 - 3799
[4] Journal of the American Chemical Society, 2014, vol. 136, # 24, p. 8729 - 8737
[5] Journal of the American Chemical Society, 2017, vol. 139, # 2, p. 655 - 662
[6] Australian Journal of Chemistry, 1982, vol. 35, # 12, p. 2435 - 2443
[7] Archiv der Pharmazie (Weinheim, Germany), 1929, p. 583
[8] Journal of Pharmaceutical Sciences, 1977, vol. 66, # 8, p. 1180 - 1190
[9] Bioorganic and Medicinal Chemistry Letters, 2013, vol. 23, # 1, p. 42 - 46
[10] Tetrahedron, 2014, vol. 70, # 34, p. 5114 - 5121
[11] Tetrahedron, 2014, vol. 70, # 34, p. 5114 - 5121
[12] Synthesis (Germany), 2014, vol. 46, # 24, p. 3365 - 3373
[13] Organic Letters, 2015, vol. 17, # 19, p. 4750 - 4753
[14] Organic Letters, 2018,
[15] Journal of Organic Chemistry, 2016, vol. 81, # 19, p. 9046 - 9074
[16] Chemical Communications, 2016, vol. 52, # 53, p. 8305 - 8308
[17] Organic and Biomolecular Chemistry, 2016, vol. 14, # 38, p. 8966 - 8970
[18] Organic Letters, 2017, vol. 19, # 19, p. 5236 - 5239
[19] Organic and Biomolecular Chemistry, 2018, vol. 16, # 12, p. 2039 - 2042
[20] Organic Letters, 2018, vol. 20, # 10, p. 2939 - 2943
  • 2
  • [ 80866-76-8 ]
  • [ 57772-50-6 ]
Reference: [1] Journal of Medicinal Chemistry, 1991, vol. 34, # 4, p. 1253 - 1257
  • 3
  • [ 22223-49-0 ]
  • [ 57772-50-6 ]
Reference: [1] Organic Letters, 2016, vol. 18, # 21, p. 5572 - 5575
  • 4
  • [ 5437-38-7 ]
  • [ 57772-50-6 ]
Reference: [1] Journal of Organic Chemistry, 2016, vol. 81, # 19, p. 9046 - 9074
  • 5
  • [ 1127-59-9 ]
  • [ 57772-50-6 ]
Reference: [1] Archiv der Pharmazie (Weinheim, Germany), 1929, p. 583
  • 6
  • [ 7664-93-9 ]
  • [ 4389-45-1 ]
  • [ 57772-50-6 ]
Reference: [1] Archiv der Pharmazie (Weinheim, Germany), 1929, p. 583
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