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[ CAS No. 5961-59-1 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 5961-59-1
Chemical Structure| 5961-59-1
Chemical Structure| 5961-59-1
Structure of 5961-59-1 * Storage: {[proInfo.prStorage]}
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Product Details of [ 5961-59-1 ]

CAS No. :5961-59-1 MDL No. :MFCD00008399
Formula : C8H11NO Boiling Point : -
Linear Structure Formula :- InChI Key :JFXDIXYFXDOZIT-UHFFFAOYSA-N
M.W : 137.18 Pubchem ID :22250
Synonyms :

Calculated chemistry of [ 5961-59-1 ]

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.25
Num. rotatable bonds : 2
Num. H-bond acceptors : 1.0
Num. H-bond donors : 1.0
Molar Refractivity : 42.24
TPSA : 21.26 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) : -6.26 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.93
Log Po/w (XLOGP3) : 1.24
Log Po/w (WLOGP) : 1.55
Log Po/w (MLOGP) : 1.48
Log Po/w (SILICOS-IT) : 1.5
Consensus Log Po/w : 1.54

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.78
Solubility : 2.26 mg/ml ; 0.0165 mol/l
Class : Very soluble
Log S (Ali) : -1.28
Solubility : 7.13 mg/ml ; 0.052 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.93
Solubility : 0.16 mg/ml ; 0.00116 mol/l
Class : Soluble

Medicinal Chemistry

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

Safety of [ 5961-59-1 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P264-P270-P272-P280-P301+P312+P330-P302+P352-P305+P351+P338-P333+P313-P337+P313-P501 UN#:N/A
Hazard Statements:H302-H317-H320 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 5961-59-1 ]

* 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 [ 5961-59-1 ]
  • Downstream synthetic route of [ 5961-59-1 ]

[ 5961-59-1 ] Synthesis Path-Upstream   1~4

  • 1
  • [ 100-17-4 ]
  • [ 676-58-4 ]
  • [ 5961-59-1 ]
  • [ 102-50-1 ]
Reference: [1] Tetrahedron, 1987, vol. 43, # 18, p. 4221 - 4226
  • 2
  • [ 100-66-3 ]
  • [ 10541-78-3 ]
  • [ 5961-59-1 ]
Reference: [1] Chemistry Letters, 2003, vol. 32, # 6, p. 548 - 549
  • 3
  • [ 25370-97-2 ]
  • [ 100-66-3 ]
  • [ 10541-78-3 ]
  • [ 5961-59-1 ]
Reference: [1] Science, 2016, vol. 353, # 6304, p. 1144 - 1147
  • 4
  • [ 5961-59-1 ]
  • [ 187679-62-5 ]
Reference: [1] Journal of the American Chemical Society, 2013, vol. 135, # 1, p. 468 - 473
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