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[ CAS No. 23432-44-2 ] {[proInfo.proName]}

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Chemical Structure| 23432-44-2
Chemical Structure| 23432-44-2
Structure of 23432-44-2 * Storage: {[proInfo.prStorage]}

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Product Details of [ 23432-44-2 ]

CAS No. :23432-44-2 MDL No. :MFCD00272344
Formula : C10H9NO Boiling Point : -
Linear Structure Formula :- InChI Key :HTISUYZVEWQIMP-UHFFFAOYSA-N
M.W : 159.18 Pubchem ID :12807830
Synonyms :

Calculated chemistry of [ 23432-44-2 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 10
Fraction Csp3 : 0.1
Num. rotatable bonds : 0
Num. H-bond acceptors : 1.0
Num. H-bond donors : 1.0
Molar Refractivity : 49.53
TPSA : 32.86 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) : -5.91 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.79
Log Po/w (XLOGP3) : 1.92
Log Po/w (WLOGP) : 1.84
Log Po/w (MLOGP) : 1.14
Log Po/w (SILICOS-IT) : 3.07
Consensus Log Po/w : 1.95

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.65
Solubility : 0.354 mg/ml ; 0.00222 mol/l
Class : Soluble
Log S (Ali) : -2.23
Solubility : 0.93 mg/ml ; 0.00584 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.98
Solubility : 0.0166 mg/ml ; 0.000104 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.25

Safety of [ 23432-44-2 ]

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 [ 23432-44-2 ]

* 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 [ 23432-44-2 ]

[ 23432-44-2 ] Synthesis Path-Upstream   1~5

  • 1
  • [ 35966-17-7 ]
  • [ 23432-44-2 ]
Reference: [1] Journal of the Chemical Society, 1948, p. 893
[2] Journal of Organic Chemistry, 1949, vol. 14, p. 277,280
  • 2
  • [ 25253-09-2 ]
  • [ 23432-44-2 ]
Reference: [1] Bioorganic and Medicinal Chemistry Letters, 2005, vol. 15, # 4, p. 1015 - 1018
  • 3
  • [ 36053-94-8 ]
  • [ 23432-44-2 ]
Reference: [1] Patent: US2558211, 1949, ,
  • 4
  • [ 77156-75-3 ]
  • [ 23432-44-2 ]
Reference: [1] Journal of the Chemical Society, 1948, p. 893
  • 5
  • [ 19146-73-7 ]
  • [ 23432-44-2 ]
Reference: [1] Journal of the Chemical Society, 1948, p. 893
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