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[ CAS No. 167631-21-2 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 167631-21-2
Chemical Structure| 167631-21-2
Chemical Structure| 167631-21-2
Structure of 167631-21-2 * Storage: {[proInfo.prStorage]}
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Product Details of [ 167631-21-2 ]

CAS No. :167631-21-2 MDL No. :MFCD13184347
Formula : C11H9FINO2 Boiling Point : -
Linear Structure Formula :- InChI Key :QFJIFAVZNQADDY-UHFFFAOYSA-N
M.W : 333.10 Pubchem ID :46839973
Synonyms :

Calculated chemistry of [ 167631-21-2 ]

Physicochemical Properties

Num. heavy atoms : 16
Num. arom. heavy atoms : 9
Fraction Csp3 : 0.18
Num. rotatable bonds : 3
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 67.06
TPSA : 42.09 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.95 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.53
Log Po/w (XLOGP3) : 3.35
Log Po/w (WLOGP) : 3.51
Log Po/w (MLOGP) : 2.89
Log Po/w (SILICOS-IT) : 4.09
Consensus Log Po/w : 3.27

Druglikeness

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

Water Solubility

Log S (ESOL) : -4.23
Solubility : 0.0194 mg/ml ; 0.0000584 mol/l
Class : Moderately soluble
Log S (Ali) : -3.91
Solubility : 0.0408 mg/ml ; 0.000123 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.96
Solubility : 0.00361 mg/ml ; 0.0000108 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 2.38

Safety of [ 167631-21-2 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P280 UN#:N/A
Hazard Statements:H302-H317 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 167631-21-2 ]

* 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 [ 167631-21-2 ]
  • Downstream synthetic route of [ 167631-21-2 ]

[ 167631-21-2 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 348-36-7 ]
  • [ 167631-21-2 ]
YieldReaction ConditionsOperation in experiment
93% With iodine; potassium hydroxide In N,N-dimethyl-formamide at 20℃; for 1.5 h; General procedure: Method A: to a DMF solution (5 mL) of crushed pellets of KOH (4.0 eq.) and indole (1.0 eq.) at room temperature was dropwise added a solution of iodine (1eq) in DMF (3 mL). After 1.5 h, the mixture was poured onto a saturated aqueous solution (15 mL) of NaHSO3, NH4OH (30percent, 2 mL) and water (15 mL). The solid was filtered, dried under reduced pressure and used without further purification.
Reference: [1] European Journal of Medicinal Chemistry, 2012, vol. 49, p. 379 - 396
[2] European Journal of Organic Chemistry, 2018, vol. 2018, # 45, p. 6314 - 6327
[3] Journal of Medicinal Chemistry, 2008, vol. 51, # 12, p. 3414 - 3421
[4] European Journal of Organic Chemistry, 2008, # 30, p. 5162 - 5175
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