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[ CAS No. 94-32-6 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 94-32-6
Chemical Structure| 94-32-6
Structure of 94-32-6 * Storage: {[proInfo.prStorage]}
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Product Details of [ 94-32-6 ]

CAS No. :94-32-6 MDL No. :MFCD00017283
Formula : C13H19NO2 Boiling Point : -
Linear Structure Formula :- InChI Key :GTXRSQYDLPYYNW-UHFFFAOYSA-N
M.W :221.30 Pubchem ID :66746
Synonyms :

Calculated chemistry of [ 94-32-6 ]

Physicochemical Properties

Num. heavy atoms : 16
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.46
Num. rotatable bonds : 7
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 66.26
TPSA : 38.33 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : No
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -4.77 cm/s

Lipophilicity

Log Po/w (iLOGP) : 3.08
Log Po/w (XLOGP3) : 4.06
Log Po/w (WLOGP) : 2.88
Log Po/w (MLOGP) : 2.79
Log Po/w (SILICOS-IT) : 2.88
Consensus Log Po/w : 3.14

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.59
Solubility : 0.0575 mg/ml ; 0.00026 mol/l
Class : Soluble
Log S (Ali) : -4.57
Solubility : 0.00597 mg/ml ; 0.000027 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -4.54
Solubility : 0.0064 mg/ml ; 0.0000289 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 1.61

Safety of [ 94-32-6 ]

Signal Word:Warning Class:
Precautionary Statements:P261-P271-P280-P261-P271-P280 UN#:
Hazard Statements:H302-H315-H319-H335 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 94-32-6 ]

* 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 [ 94-32-6 ]
  • Downstream synthetic route of [ 94-32-6 ]

[ 94-32-6 ] Synthesis Path-Upstream   1~3

  • 1
  • [ 108-01-0 ]
  • [ 94-32-6 ]
  • [ 94-24-6 ]
Reference: [1] Journal of the Society of Chemical Industry, London, 1945, vol. 64, p. 177
[2] Patent: US1889645, 1932, ,
[3] Fortschr. Teerfarbenfabr. Verw. Industriezweige, vol. 19, p. 1536
  • 2
  • [ 94-32-6 ]
  • [ 94-24-6 ]
Reference: [1] Journal of the Society of Chemical Industry, London, 1945, vol. 64, p. 177
  • 3
  • [ 94-32-6 ]
  • [ 4740-24-3 ]
Reference: [1] Journal of the Society of Chemical Industry, London, 1945, vol. 64, p. 177
[2] Zeitschrift fuer Chemie (Stuttgart, Germany), 1980, vol. 20, # 7, p. 259 - 260
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