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[ CAS No. 1912-47-6 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
3d Animation Molecule Structure of 1912-47-6
Chemical Structure| 1912-47-6
Chemical Structure| 1912-47-6
Structure of 1912-47-6 * Storage: {[proInfo.prStorage]}
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Product Details of [ 1912-47-6 ]

CAS No. :1912-47-6 MDL No. :MFCD00022751
Formula : C11H11NO2 Boiling Point : -
Linear Structure Formula :- InChI Key :VYFDKXJAORBSAW-UHFFFAOYSA-N
M.W : 189.21 Pubchem ID :228474
Synonyms :

Calculated chemistry of [ 1912-47-6 ]

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 9
Fraction Csp3 : 0.18
Num. rotatable bonds : 2
Num. H-bond acceptors : 2.0
Num. H-bond donors : 2.0
Molar Refractivity : 54.81
TPSA : 53.09 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) : -6.2 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.24
Log Po/w (XLOGP3) : 1.77
Log Po/w (WLOGP) : 2.1
Log Po/w (MLOGP) : 1.4
Log Po/w (SILICOS-IT) : 2.69
Consensus Log Po/w : 1.84

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.56

Water Solubility

Log S (ESOL) : -2.47
Solubility : 0.638 mg/ml ; 0.00337 mol/l
Class : Soluble
Log S (Ali) : -2.5
Solubility : 0.594 mg/ml ; 0.00314 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.45
Solubility : 0.067 mg/ml ; 0.000354 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.59

Safety of [ 1912-47-6 ]

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

Application In Synthesis of [ 1912-47-6 ]

* 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 [ 1912-47-6 ]

[ 1912-47-6 ] Synthesis Path-Upstream   1~4

  • 1
  • [ 614-96-0 ]
  • [ 1912-47-6 ]
Reference: [1] Tetrahedron Letters, 1994, vol. 35, # 19, p. 3013 - 3016
[2] Journal of the American Chemical Society, 2012, vol. 134, # 26, p. 10815 - 10818
  • 2
  • [ 156695-43-1 ]
  • [ 1912-47-6 ]
Reference: [1] Tetrahedron Letters, 1994, vol. 35, # 19, p. 3013 - 3016
[2] Journal of the American Chemical Society, 2012, vol. 134, # 26, p. 10815 - 10818
  • 3
  • [ 115956-14-4 ]
  • [ 1912-47-6 ]
Reference: [1] Tetrahedron Letters, 1994, vol. 35, # 19, p. 3013 - 3016
  • 4
  • [ 692-29-5 ]
  • [ 539-44-6 ]
  • [ 1912-47-6 ]
Reference: [1] Journal of the American Chemical Society, 1951, vol. 73, p. 2756,2758
[2] Hoppe-Seyler's Zeitschrift fuer Physiologische Chemie, 1935, vol. 235, p. 201,213
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