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[ CAS No. 24489-96-1 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 24489-96-1
Chemical Structure| 24489-96-1
Chemical Structure| 24489-96-1
Structure of 24489-96-1 * Storage: {[proInfo.prStorage]}
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Product Details of [ 24489-96-1 ]

CAS No. :24489-96-1 MDL No. :MFCD07778427
Formula : C10H11NO2 Boiling Point : -
Linear Structure Formula :- InChI Key :ABZPCWYIRGIXJP-ONEGZZNKSA-N
M.W : 177.20 Pubchem ID :10352231
Synonyms :

Calculated chemistry of [ 24489-96-1 ]

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.2
Num. rotatable bonds : 4
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 50.03
TPSA : 39.19 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) : -6.32 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.18
Log Po/w (XLOGP3) : 1.5
Log Po/w (WLOGP) : 1.55
Log Po/w (MLOGP) : 0.93
Log Po/w (SILICOS-IT) : 2.03
Consensus Log Po/w : 1.64

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.96
Solubility : 1.94 mg/ml ; 0.0109 mol/l
Class : Very soluble
Log S (Ali) : -1.93
Solubility : 2.08 mg/ml ; 0.0117 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.59
Solubility : 0.452 mg/ml ; 0.00255 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.04

Safety of [ 24489-96-1 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H332-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 24489-96-1 ]

* 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 [ 24489-96-1 ]
  • Downstream synthetic route of [ 24489-96-1 ]

[ 24489-96-1 ] Synthesis Path-Upstream   1~5

  • 1
  • [ 872-85-5 ]
  • [ 24489-96-1 ]
Reference: [1] Patent: EP1489078, 2004, A1, . Location in patent: Page 183
  • 2
  • [ 872-85-5 ]
  • [ 867-13-0 ]
  • [ 24489-96-1 ]
Reference: [1] Bioorganic & Medicinal Chemistry, 2000, vol. 8, # 6, p. 1423 - 1432
[2] Chemical Communications, 2014, vol. 50, # 98, p. 15631 - 15633
  • 3
  • [ 872-85-5 ]
  • [ 21204-67-1 ]
  • [ 24489-96-1 ]
Reference: [1] European Journal of Organic Chemistry, 2014, vol. 2014, # 33, p. 7347 - 7352
  • 4
  • [ 5337-79-1 ]
  • [ 64-17-5 ]
  • [ 24489-96-1 ]
Reference: [1] Journal of Heterocyclic Chemistry, 2013, vol. 50, # 6, p. 1410 - 1414
  • 5
  • [ 38622-91-2 ]
  • [ 24489-96-1 ]
  • [ 197774-66-6 ]
Reference: [1] Bioorganic & Medicinal Chemistry, 2000, vol. 8, # 6, p. 1423 - 1432
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