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[ CAS No. 14446-24-3 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 14446-24-3
Chemical Structure| 14446-24-3
Chemical Structure| 14446-24-3
Structure of 14446-24-3 * Storage: {[proInfo.prStorage]}
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Product Details of [ 14446-24-3 ]

CAS No. :14446-24-3 MDL No. :MFCD01717047
Formula : C9H11NO Boiling Point : -
Linear Structure Formula :- InChI Key :SCMZIFSYPJICCV-UHFFFAOYSA-N
M.W : 149.19 Pubchem ID :26698
Synonyms :

Calculated chemistry of [ 14446-24-3 ]

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.33
Num. rotatable bonds : 0
Num. H-bond acceptors : 2.0
Num. H-bond donors : 2.0
Molar Refractivity : 47.81
TPSA : 32.26 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) : -6.52 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.52
Log Po/w (XLOGP3) : 0.97
Log Po/w (WLOGP) : 0.51
Log Po/w (MLOGP) : 1.14
Log Po/w (SILICOS-IT) : 1.97
Consensus Log Po/w : 1.22

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 : 2.48 mg/ml ; 0.0166 mol/l
Class : Very soluble
Log S (Ali) : -1.24
Solubility : 8.68 mg/ml ; 0.0582 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.68
Solubility : 0.309 mg/ml ; 0.00207 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.35

Safety of [ 14446-24-3 ]

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 [ 14446-24-3 ]

* 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 [ 14446-24-3 ]
  • Downstream synthetic route of [ 14446-24-3 ]

[ 14446-24-3 ] Synthesis Path-Upstream   1~8

  • 1
  • [ 42923-77-3 ]
  • [ 14446-24-3 ]
Reference: [1] Bioorganic and Medicinal Chemistry, 2008, vol. 16, # 12, p. 6364 - 6370
[2] Journal of the American Chemical Society, 1934, vol. 56, p. 1769
[3] Patent: US6495562, 2002, B1,
[4] Patent: US6504031, 2003, B1,
[5] Bioorganic and Medicinal Chemistry Letters, 2007, vol. 17, # 24, p. 6841 - 6846
[6] Bioorganic and Medicinal Chemistry Letters, 2010, vol. 20, # 17, p. 5269 - 5273
  • 2
  • [ 63905-73-7 ]
  • [ 14446-24-3 ]
Reference: [1] Patent: WO2009/105715, 2009, A1, . Location in patent: Page/Page column 24-25
  • 3
  • [ 536-21-0 ]
  • [ 14446-24-3 ]
Reference: [1] Journal of Organic Chemistry, 1986, vol. 51, # 15, p. 3061 - 3063
  • 4
  • [ 2039-67-0 ]
  • [ 14446-24-3 ]
Reference: [1] Journal of the American Chemical Society, 1934, vol. 56, p. 1769
  • 5
  • [ 50-00-0 ]
  • [ 3458-98-8 ]
  • [ 14446-24-3 ]
  • [ 32999-37-4 ]
Reference: [1] Journal of Organic Chemistry, 1986, vol. 51, # 15, p. 3061 - 3063
[2] Journal of Organic Chemistry, 1986, vol. 51, # 15, p. 3061 - 3063
  • 6
  • [ 50-00-0 ]
  • [ 3458-98-8 ]
  • [ 14446-24-3 ]
  • [ 32999-37-4 ]
Reference: [1] Journal of Organic Chemistry, 1986, vol. 51, # 15, p. 3061 - 3063
[2] Journal of Organic Chemistry, 1986, vol. 51, # 15, p. 3061 - 3063
  • 7
  • [ 14446-24-3 ]
  • [ 24424-99-5 ]
  • [ 158984-83-9 ]
Reference: [1] Bioorganic and Medicinal Chemistry, 2009, vol. 17, # 23, p. 7850 - 7860
[2] Bioorganic and Medicinal Chemistry Letters, 2007, vol. 17, # 24, p. 6841 - 6846
[3] Bioorganic and Medicinal Chemistry Letters, 2010, vol. 20, # 17, p. 5269 - 5273
  • 8
  • [ 14446-24-3 ]
  • [ 851784-82-2 ]
Reference: [1] Patent: WO2014/18748, 2014, A1,
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