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[ CAS No. 20776-55-0 ] {[proInfo.proName]}

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Chemical Structure| 20776-55-0
Chemical Structure| 20776-55-0
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Product Details of [ 20776-55-0 ]

CAS No. :20776-55-0 MDL No. :MFCD06808542
Formula : C7H6INO2 Boiling Point : -
Linear Structure Formula :- InChI Key :NPQWFVGQIVTULM-UHFFFAOYSA-N
M.W : 263.03 Pubchem ID :282070
Synonyms :

Calculated chemistry of [ 20776-55-0 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 2.0
Molar Refractivity : 50.52
TPSA : 63.32 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) : -6.51 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.36
Log Po/w (XLOGP3) : 1.97
Log Po/w (WLOGP) : 1.58
Log Po/w (MLOGP) : 0.8
Log Po/w (SILICOS-IT) : 1.47
Consensus Log Po/w : 1.44

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 0.0
Bioavailability Score : 0.56

Water Solubility

Log S (ESOL) : -3.05
Solubility : 0.235 mg/ml ; 0.000892 mol/l
Class : Soluble
Log S (Ali) : -2.93
Solubility : 0.312 mg/ml ; 0.00119 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.37
Solubility : 1.14 mg/ml ; 0.00432 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 1.39

Safety of [ 20776-55-0 ]

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 [ 20776-55-0 ]

* 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 [ 20776-55-0 ]
  • Downstream synthetic route of [ 20776-55-0 ]

[ 20776-55-0 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 118-92-3 ]
  • [ 20776-55-0 ]
  • [ 5326-47-6 ]
Reference: [1] Patent: EP1777215, 2007, A1, . Location in patent: Page/Page column 4-5
[2] Patent: EP1777215, 2007, A1, . Location in patent: Page/Page column 5
[3] Patent: EP1777215, 2007, A1, . Location in patent: Page/Page column 5
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