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[ CAS No. 41598-71-4 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 41598-71-4
Chemical Structure| 41598-71-4
Chemical Structure| 41598-71-4
Structure of 41598-71-4 * Storage: {[proInfo.prStorage]}
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Product Details of [ 41598-71-4 ]

CAS No. :41598-71-4 MDL No. :MFCD07778342
Formula : C8H9NO Boiling Point : -
Linear Structure Formula :- InChI Key :XLPDFBUFTAWCIB-UHFFFAOYSA-N
M.W : 135.16 Pubchem ID :13485286
Synonyms :

Calculated chemistry of [ 41598-71-4 ]

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.38
Num. rotatable bonds : 0
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 38.02
TPSA : 33.12 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.82 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.53
Log Po/w (XLOGP3) : 0.43
Log Po/w (WLOGP) : 0.74
Log Po/w (MLOGP) : 0.55
Log Po/w (SILICOS-IT) : 1.71
Consensus Log Po/w : 0.99

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.39
Solubility : 5.47 mg/ml ; 0.0405 mol/l
Class : Very soluble
Log S (Ali) : -0.69
Solubility : 27.4 mg/ml ; 0.203 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.02
Solubility : 1.3 mg/ml ; 0.00962 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.25

Safety of [ 41598-71-4 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H332-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 41598-71-4 ]

* 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 [ 41598-71-4 ]
  • Downstream synthetic route of [ 41598-71-4 ]

[ 41598-71-4 ] Synthesis Path-Upstream   1~4

  • 1
  • [ 90685-59-9 ]
  • [ 41598-71-4 ]
Reference: [1] Synlett, 2013, vol. 24, # 7, p. 837 - 838
[2] RSC Advances, 2015, vol. 5, # 126, p. 104509 - 104515
  • 2
  • [ 90685-58-8 ]
  • [ 41598-71-4 ]
Reference: [1] Organic Letters, 2006, vol. 8, # 9, p. 1879 - 1882
[2] Synlett, 2013, vol. 24, # 7, p. 837 - 838
[3] RSC Advances, 2015, vol. 5, # 126, p. 104509 - 104515
  • 3
  • [ 533-37-9 ]
  • [ 41598-71-4 ]
Reference: [1] Organic Letters, 2006, vol. 8, # 9, p. 1879 - 1882
[2] Synlett, 2013, vol. 24, # 7, p. 837 - 838
[3] RSC Advances, 2015, vol. 5, # 126, p. 104509 - 104515
  • 4
  • [ 41598-71-4 ]
  • [ 31170-78-2 ]
Reference: [1] Tetrahedron Letters, 2010, vol. 51, # 50, p. 6526 - 6530
[2] Synlett, 2013, vol. 24, # 7, p. 837 - 838
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