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[ CAS No. 14438-32-5 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 14438-32-5
Chemical Structure| 14438-32-5
Chemical Structure| 14438-32-5
Structure of 14438-32-5 * Storage: {[proInfo.prStorage]}
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Product Details of [ 14438-32-5 ]

CAS No. :14438-32-5 MDL No. :MFCD00017099
Formula : C9H11NO2 Boiling Point : -
Linear Structure Formula :- InChI Key :GIMYRAQQQBFFFJ-UHFFFAOYSA-N
M.W : 165.19 Pubchem ID :259834
Synonyms :

Calculated chemistry of [ 14438-32-5 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.22
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 2.0
Molar Refractivity : 47.74
TPSA : 63.32 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) : -5.85 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.5
Log Po/w (XLOGP3) : 2.05
Log Po/w (WLOGP) : 1.59
Log Po/w (MLOGP) : 0.53
Log Po/w (SILICOS-IT) : 1.42
Consensus Log Po/w : 1.42

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.46
Solubility : 0.573 mg/ml ; 0.00347 mol/l
Class : Soluble
Log S (Ali) : -3.01
Solubility : 0.162 mg/ml ; 0.000981 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.18
Solubility : 1.1 mg/ml ; 0.00664 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.01

Safety of [ 14438-32-5 ]

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 [ 14438-32-5 ]

* 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 [ 14438-32-5 ]
  • Downstream synthetic route of [ 14438-32-5 ]

[ 14438-32-5 ] Synthesis Path-Upstream   1~5

  • 1
  • [ 52095-18-8 ]
  • [ 14438-32-5 ]
Reference: [1] Journal of Organic Chemistry, 2011, vol. 76, # 23, p. 9593 - 9601
[2] Justus Liebigs Annalen der Chemie, 1878, vol. 193, p. 162,166
[3] American Chemical Journal, 1910, vol. 44, p. 123[4] American Chemical Journal, 1910, vol. 44, p. 508
  • 2
  • [ 39603-24-2 ]
  • [ 14438-32-5 ]
Reference: [1] Archiv der Pharmazie (Weinheim, Germany), 1929, p. 583
[2] Journal of the American Chemical Society, 1965, vol. 87, # 24, p. 5554 - 5558
[3] Chemische Berichte, 1992, vol. 125, # 4, p. 849 - 856
[4] Chemistry - A European Journal, 2008, vol. 14, # 36, p. 11565 - 11572
  • 3
  • [ 101793-23-1 ]
  • [ 14438-32-5 ]
Reference: [1] Zhurnal Obshchei Khimii, 1953, vol. 23, p. 606,609; engl. Ausg. S. 629, 632
  • 4
  • [ 499-06-9 ]
  • [ 14438-32-5 ]
Reference: [1] Justus Liebigs Annalen der Chemie, 1878, vol. 193, p. 162,166
  • 5
  • [ 108-67-8 ]
  • [ 14438-32-5 ]
Reference: [1] Justus Liebigs Annalen der Chemie, 1878, vol. 193, p. 162,166
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