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[ CAS No. 122520-85-8 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 122520-85-8
Chemical Structure| 122520-85-8
Structure of 122520-85-8 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 122520-85-8 ]

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Product Details of [ 122520-85-8 ]

CAS No. :122520-85-8 MDL No. :MFCD00133901
Formula : C10H8N2O3 Boiling Point : No data available
Linear Structure Formula :- InChI Key :USOXQZNJFMKTKJ-XVNBXDOJSA-N
M.W : 204.18 Pubchem ID :5328768
Synonyms :
Tyrphostin 46; Tyrphostin AG-99
Chemical Name :(E)-2-Cyano-3-(3,4-dihydroxyphenyl)acrylamide

Calculated chemistry of [ 122520-85-8 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 15
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 2
Num. H-bond acceptors : 4.0
Num. H-bond donors : 3.0
Molar Refractivity : 52.85
TPSA : 107.34 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -7.23 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.83
Log Po/w (XLOGP3) : 0.44
Log Po/w (WLOGP) : 0.38
Log Po/w (MLOGP) : -0.31
Log Po/w (SILICOS-IT) : 0.26
Consensus Log Po/w : 0.32

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.55
Solubility : 5.79 mg/ml ; 0.0284 mol/l
Class : Very soluble
Log S (Ali) : -2.26
Solubility : 1.12 mg/ml ; 0.00547 mol/l
Class : Soluble
Log S (SILICOS-IT) : -1.02
Solubility : 19.5 mg/ml ; 0.0957 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 1.0 alert
Brenk : 3.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.17

Safety of [ 122520-85-8 ]

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

Application In Synthesis of [ 122520-85-8 ]

* 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.

  • Downstream synthetic route of [ 122520-85-8 ]
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