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[ CAS No. 32996-16-0 ] {[proInfo.proName]}

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Chemical Structure| 32996-16-0
Chemical Structure| 32996-16-0
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Product Details of [ 32996-16-0 ]

CAS No. :32996-16-0 MDL No. :MFCD01074506
Formula : C11H11NO2 Boiling Point : -
Linear Structure Formula :- InChI Key :PDXPRWCJESNIIT-UHFFFAOYSA-N
M.W : 189.21 Pubchem ID :10987040
Synonyms :

Calculated chemistry of [ 32996-16-0 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 9
Fraction Csp3 : 0.18
Num. rotatable bonds : 3
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 54.39
TPSA : 42.09 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) : -6.32 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.11
Log Po/w (XLOGP3) : 1.6
Log Po/w (WLOGP) : 2.34
Log Po/w (MLOGP) : 1.67
Log Po/w (SILICOS-IT) : 2.7
Consensus Log Po/w : 2.09

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.3
Solubility : 0.951 mg/ml ; 0.00503 mol/l
Class : Soluble
Log S (Ali) : -2.1
Solubility : 1.52 mg/ml ; 0.00803 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.77
Solubility : 0.0324 mg/ml ; 0.000171 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.46

Safety of [ 32996-16-0 ]

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

Application In Synthesis of [ 32996-16-0 ]

* 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 [ 32996-16-0 ]
  • Downstream synthetic route of [ 32996-16-0 ]

[ 32996-16-0 ] Synthesis Path-Upstream   1~8

  • 1
  • [ 1670-81-1 ]
  • [ 64-17-5 ]
  • [ 32996-16-0 ]
YieldReaction ConditionsOperation in experiment
71% at 100℃; for 24 h; General procedure: A mixture of acid (0.2 mmol), alcohol (0.6 mmol) and GO (50 wtpercent, calculated with the mass of acid) in ethyl alcohol or DCE (1 mL) was placed in a test tube equipped with a magnetic stirring bar. The mixture was stirred at 100 °C for 24 h. After the reaction was finished, filtered the GO, solvent was removed, and the residue was separated by column chromatography to give the pure sample.
65% With toluene-4-sulfonic acid In toluene at 120℃; for 48 h; Heating / reflux Intermediate 30; Ethyl 1H-indole-5-carboxylate; To a solution of I H-indole-5-carboxylic acid (5 g, 31 mmol) in toluene (200 ml) was added ethanol (40 ml) and APTS (catalytic quantity). The mixture was stirred at 1200C for 24 hours. The reaction made slow progress, APTS (2.85 g, 5 mmol) was added and a dean- stark was used. Water/ethanol/toluene were co-evaporated and ethanol (40 ml) was added. The reaction was heated to reflux for 24 hours and water/ethanol were co- evaporated. The reaction mixture was concentrated and the residue was diluted with ethyl acetate. The mixture was washed with a saturated solution of NaHCO3 and NaOH 1 N. The organic phase was washed with brine, dried over Na2SO4, filtered and evaporated to give the title compound as brown viscous oil (3.8 g, 65percent). NMR1H NMR (300 MHz), CDCI3 δ: 7.84 (dd, 1 H, J=1.57 Hz, 8.55 Hz), 7.32 (d, 1 H, J=8.40 Hz), 7.19 (m, 1 H), 7.10 (m, 1 H), 6.58 (m, 1 H), 4.33 (q, 2H, J=7.10 Hz), 1.34 (t, 3H, J=7.14 Hz).
Reference: [1] Organic Letters, 2017, vol. 19, # 6, p. 1314 - 1317
[2] Journal of the American Chemical Society, 2017, vol. 139, # 23, p. 7745 - 7748
[3] Synlett, 2017, vol. 28, # 8, p. 981 - 985
[4] Patent: WO2009/47240, 2009, A1, . Location in patent: Page/Page column 42
  • 2
  • [ 936840-07-2 ]
  • [ 32996-16-0 ]
Reference: [1] Angewandte Chemie - International Edition, 2007, vol. 46, # 12, p. 2074 - 2077
  • 3
  • [ 1034269-62-9 ]
  • [ 32996-16-0 ]
Reference: [1] Angewandte Chemie - International Edition, 2007, vol. 46, # 12, p. 2074 - 2077
  • 4
  • [ 62875-84-7 ]
  • [ 32996-16-0 ]
Reference: [1] Angewandte Chemie - International Edition, 2007, vol. 46, # 12, p. 2074 - 2077
  • 5
  • [ 94-09-7 ]
  • [ 32996-16-0 ]
Reference: [1] Angewandte Chemie - International Edition, 2007, vol. 46, # 12, p. 2074 - 2077
  • 6
  • [ 10075-50-0 ]
  • [ 1609-47-8 ]
  • [ 32996-16-0 ]
Reference: [1] Synthesis, 2004, # 4, p. 568 - 572
  • 7
  • [ 153602-63-2 ]
  • [ 623-47-2 ]
  • [ 50820-64-9 ]
  • [ 32996-16-0 ]
Reference: [1] Tetrahedron, 1993, vol. 49, # 33, p. 7353 - 7372
  • 8
  • [ 153602-65-4 ]
  • [ 623-47-2 ]
  • [ 50820-64-9 ]
  • [ 32996-16-0 ]
Reference: [1] Tetrahedron, 1993, vol. 49, # 33, p. 7353 - 7372
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