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[ CAS No. 20870-77-3 ] {[proInfo.proName]}

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Chemical Structure| 20870-77-3
Chemical Structure| 20870-77-3
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Product Details of [ 20870-77-3 ]

CAS No. :20870-77-3 MDL No. :MFCD03787567
Formula : C8H6ClNO Boiling Point : -
Linear Structure Formula :- InChI Key :XNSPDJAXCBZCRV-UHFFFAOYSA-N
M.W : 167.59 Pubchem ID :1480686
Synonyms :

Calculated chemistry of [ 20870-77-3 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.12
Num. rotatable bonds : 0
Num. H-bond acceptors : 1.0
Num. H-bond donors : 1.0
Molar Refractivity : 46.74
TPSA : 29.1 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) : -6.33 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.62
Log Po/w (XLOGP3) : 1.4
Log Po/w (WLOGP) : 1.26
Log Po/w (MLOGP) : 1.72
Log Po/w (SILICOS-IT) : 2.49
Consensus Log Po/w : 1.7

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.16
Solubility : 1.15 mg/ml ; 0.00684 mol/l
Class : Soluble
Log S (Ali) : -1.62
Solubility : 4.07 mg/ml ; 0.0243 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -3.5
Solubility : 0.0534 mg/ml ; 0.000318 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.48

Safety of [ 20870-77-3 ]

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 [ 20870-77-3 ]

* 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 [ 20870-77-3 ]
  • Downstream synthetic route of [ 20870-77-3 ]

[ 20870-77-3 ] Synthesis Path-Upstream   1~21

  • 1
  • [ 6344-05-4 ]
  • [ 20870-77-3 ]
YieldReaction ConditionsOperation in experiment
91% With titanium tetrachloride; zinc In tetrahydrofuran at 20℃; for 0.0833333 h; Inert atmosphere General procedure: TiCl4 (0.7 mL, 6 mmol)was added to a stirred suspension of Zn powder (0.78 g, 12 mmol) in freshlydistilled anhydrous THF (15 mL) at room temperature (rt) under a dry N2atmosphere. After completion of the addition, the mixture was refluxed for 2 h.The suspension of the low-valent titanium reagent thus-formed was cooled tort. A solution of isatin or its derivatives 1 or 3 (2 mmol) in THF (10 mL) wasadded dropwise. The mixture was stirred at room temperature for about 5 minunder N2. After this period, the thin layer chromatography (TLC) analysis of themixture showed the reaction completed. The reaction mixture was quenchedwith 3percent HCl (15 mL) and extracted with CHCl3 (3 50 mL). The combinedextracts were washed with water (3 50 mL) and dried over anhydrousNa2SO4. After evaporation of the solvent under reduced pressure, the crudeproduct was purified by column chromatography (petroleum ether/ethylacetate = 5:1) to give the pure products 2 or 4.
Reference: [1] Tetrahedron Letters, 2014, vol. 55, # 14, p. 2238 - 2242
  • 2
  • [ 97522-09-3 ]
  • [ 20870-77-3 ]
Reference: [1] Synthesis, 1993, # 1, p. 51 - 53
[2] Journal of Organic Chemistry, 1986, vol. 51, # 10, p. 1704 - 1712
  • 3
  • [ 6344-05-4 ]
  • [ 20870-77-3 ]
Reference: [1] Patent: US4569942, 1986, A,
[2] Patent: US4658037, 1987, A,
[3] Patent: US4652658, 1987, A,
[4] Patent: US4730004, 1988, A,
[5] Patent: US4721712, 1988, A,
[6] Patent: US4556672, 1985, A,
[7] Patent: US4690943, 1987, A,
  • 4
  • [ 100376-53-2 ]
  • [ 20870-77-3 ]
Reference: [1] Organic Letters, 2004, vol. 6, # 16, p. 2785 - 2788
  • 5
  • [ 31912-08-0 ]
  • [ 20870-77-3 ]
Reference: [1] Journal of Chemical Research, 2008, # 5, p. 287 - 288
[2] Helvetica Chimica Acta, 1955, vol. 38, p. 463,465
  • 6
  • [ 6344-05-4 ]
  • [ 828-68-2 ]
  • [ 20870-77-3 ]
Reference: [1] Patent: US4725616, 1988, A,
[2] Patent: EP208510, 1991, B1,
  • 7
  • [ 10565-17-0 ]
  • [ 20870-77-3 ]
Reference: [1] Tetrahedron Letters, 1998, vol. 39, # 42, p. 7679 - 7682
  • 8
  • [ 31912-08-0 ]
  • [ 20870-77-3 ]
  • [ 855423-47-1 ]
Reference: [1] Journal of the American Chemical Society, 1956, vol. 78, p. 221,222
  • 9
  • [ 36892-19-0 ]
  • [ 20870-77-3 ]
Reference: [1] Journal of the American Chemical Society, 1956, vol. 78, p. 221,222
  • 10
  • [ 36892-19-0 ]
  • [ 20870-77-3 ]
  • [ 855423-47-1 ]
Reference: [1] Journal of the American Chemical Society, 1956, vol. 78, p. 221,222
  • 11
  • [ 138343-82-5 ]
  • [ 20870-77-3 ]
Reference: [1] Synthesis, 1991, # 10, p. 871 - 878
  • 12
  • [ 3209-22-1 ]
  • [ 20870-77-3 ]
Reference: [1] Synthesis, 1993, # 1, p. 51 - 53
  • 13
  • [ 147124-36-5 ]
  • [ 20870-77-3 ]
Reference: [1] Synthesis, 1993, # 1, p. 51 - 53
  • 14
  • [ 87-60-5 ]
  • [ 20870-77-3 ]
Reference: [1] Synthesis, 1991, # 10, p. 871 - 878
  • 15
  • [ 129822-39-5 ]
  • [ 20870-77-3 ]
Reference: [1] Synthesis, 1991, # 10, p. 871 - 878
  • 16
  • [ 108-42-9 ]
  • [ 20870-77-3 ]
Reference: [1] Chemistry of Heterocyclic Compounds (New York, NY, United States), 1982, vol. 18, # 7, p. 716 - 719[2] Khimiya Geterotsiklicheskikh Soedinenii, 1982, # 7, p. 940 - 943
  • 17
  • [ 89277-98-5 ]
  • [ 20870-77-3 ]
Reference: [1] Helvetica Chimica Acta, 1955, vol. 38, p. 463,465
  • 18
  • [ 2564-05-8 ]
  • [ 20870-77-3 ]
  • [ 56341-37-8 ]
Reference: [1] Chemistry of Heterocyclic Compounds (New York, NY, United States), 1982, vol. 18, # 7, p. 716 - 719[2] Khimiya Geterotsiklicheskikh Soedinenii, 1982, # 7, p. 940 - 943
[3] Chemistry of Heterocyclic Compounds (New York, NY, United States), 1982, vol. 18, # 7, p. 716 - 719[4] Khimiya Geterotsiklicheskikh Soedinenii, 1982, # 7, p. 940 - 943
  • 19
  • [ 20870-77-3 ]
  • [ 6344-05-4 ]
Reference: [1] Helvetica Chimica Acta, 1955, vol. 38, p. 463,465
[2] Tetrahedron Letters, 2002, vol. 43, # 26, p. 4671 - 4673
[3] Tetrahedron Letters, 1998, vol. 39, # 42, p. 7679 - 7682
  • 20
  • [ 20870-77-3 ]
  • [ 41910-64-9 ]
Reference: [1] Patent: US4317820, 1982, A,
  • 21
  • [ 2564-05-8 ]
  • [ 20870-77-3 ]
  • [ 56341-37-8 ]
Reference: [1] Chemistry of Heterocyclic Compounds (New York, NY, United States), 1982, vol. 18, # 7, p. 716 - 719[2] Khimiya Geterotsiklicheskikh Soedinenii, 1982, # 7, p. 940 - 943
[3] Chemistry of Heterocyclic Compounds (New York, NY, United States), 1982, vol. 18, # 7, p. 716 - 719[4] Khimiya Geterotsiklicheskikh Soedinenii, 1982, # 7, p. 940 - 943
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