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[ CAS No. 56234-20-9 ] {[proInfo.proName]}

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Chemical Structure| 56234-20-9
Chemical Structure| 56234-20-9
Structure of 56234-20-9 * Storage: {[proInfo.prStorage]}
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Product Details of [ 56234-20-9 ]

CAS No. :56234-20-9 MDL No. :MFCD00047620
Formula : C11H9NO Boiling Point : -
Linear Structure Formula :- InChI Key :SHVCKCOMBWIPBE-UHFFFAOYSA-N
M.W : 171.20 Pubchem ID :12208789
Synonyms :

Calculated chemistry of [ 56234-20-9 ]

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 10
Fraction Csp3 : 0.09
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 51.94
TPSA : 29.96 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) : -5.81 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.47
Log Po/w (XLOGP3) : 2.16
Log Po/w (WLOGP) : 2.44
Log Po/w (MLOGP) : 1.43
Log Po/w (SILICOS-IT) : 2.79
Consensus Log Po/w : 2.06

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.77
Solubility : 0.294 mg/ml ; 0.00172 mol/l
Class : Soluble
Log S (Ali) : -2.42
Solubility : 0.648 mg/ml ; 0.00379 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.03
Solubility : 0.0159 mg/ml ; 0.0000931 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.13

Safety of [ 56234-20-9 ]

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 [ 56234-20-9 ]

* 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 [ 56234-20-9 ]
  • Downstream synthetic route of [ 56234-20-9 ]

[ 56234-20-9 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 19655-56-2 ]
  • [ 86-59-9 ]
  • [ 56234-20-9 ]
Reference: [1] Journal of the American Chemical Society, 1941, vol. 63, p. 639
[2] Journal of the American Chemical Society, 1941, vol. 63, p. 639
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