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[ CAS No. 443-73-2 ] {[proInfo.proName]}

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Chemical Structure| 443-73-2
Chemical Structure| 443-73-2
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Product Details of [ 443-73-2 ]

CAS No. :443-73-2 MDL No. :MFCD00056921
Formula : C10H8FNO2 Boiling Point : -
Linear Structure Formula :- InChI Key :GWLLOJBOPVNWNF-UHFFFAOYSA-N
M.W : 193.17 Pubchem ID :96750
Synonyms :

Calculated chemistry of [ 443-73-2 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 9
Fraction Csp3 : 0.1
Num. rotatable bonds : 2
Num. H-bond acceptors : 3.0
Num. H-bond donors : 2.0
Molar Refractivity : 49.8
TPSA : 53.09 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) : -6.41 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.18
Log Po/w (XLOGP3) : 1.51
Log Po/w (WLOGP) : 2.35
Log Po/w (MLOGP) : 1.53
Log Po/w (SILICOS-IT) : 2.62
Consensus Log Po/w : 1.84

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.85

Water Solubility

Log S (ESOL) : -2.33
Solubility : 0.898 mg/ml ; 0.00465 mol/l
Class : Soluble
Log S (Ali) : -2.23
Solubility : 1.13 mg/ml ; 0.00585 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.34
Solubility : 0.0875 mg/ml ; 0.000453 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.67

Safety of [ 443-73-2 ]

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 [ 443-73-2 ]

* 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 [ 443-73-2 ]
  • Downstream synthetic route of [ 443-73-2 ]

[ 443-73-2 ] Synthesis Path-Upstream   1~2

  • 1
  • [ 443-73-2 ]
  • [ 101349-12-6 ]
YieldReaction ConditionsOperation in experiment
100%
Stage #1: With lithium aluminium tetrahydride In tetrahydrofuran for 1.5 h; Reflux
Stage #2: With water; sodium hydroxide In tetrahydrofuran
To a solution of 5-fluoroindole -3-acetic acid (ig, 5.2mmol) in THE (2Oml) was added a1M solution of lithium aluminium hydride in THE (10.4m1, 10.4mmol) and the mixturerefluxed for 1.5 hours. The mixture was cooled, 0.39m1 of water and then 0.39m1 of15percent NaOH(aq) added, followed by I .2m1 of water. The precipitate was collected viavacuum filtration and the filtrate concentrated to give 2-(5-fluoro-1 H-indol-3-yl)ethanol,an orange oil (0.927g, 100percent); ‘H NMR (400 MHz, CHLOROEORM-d) 6 ppm 2.98 (t,J=6.41 Hz, 2 H)1 3.89 (t, J=6.18 Hz, 2 H), 6.95 (td, J9.04, 2.52 Hz, I H), 7.12 (s, 1 H), 7.22 - 7.30 (m, 2 H), 8.06 (br. S., 1 H).
Reference: [1] Journal of Medicinal Chemistry, 2004, vol. 47, # 15, p. 3823 - 3842
[2] Patent: WO2017/85484, 2017, A1, . Location in patent: Page/Page column 76; 77
[3] Angewandte Chemie - International Edition, 2017, vol. 56, # 5, p. 1402 - 1406[4] Angew. Chem., 2016, vol. 129, p. 1423 - 1427,5
[5] Organic Letters, 2006, vol. 8, # 20, p. 4397 - 4400
[6] Journal of Medicinal Chemistry, 2007, vol. 50, # 8, p. 1810 - 1827
  • 2
  • [ 67-56-1 ]
  • [ 443-73-2 ]
  • [ 101349-12-6 ]
Reference: [1] Patent: WO2009/6089, 2009, A2, . Location in patent: Page/Page column 21
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