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[ CAS No. 57381-49-4 ] {[proInfo.proName]}

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Chemical Structure| 57381-49-4
Chemical Structure| 57381-49-4
Structure of 57381-49-4 * Storage: {[proInfo.prStorage]}
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Product Details of [ 57381-49-4 ]

CAS No. :57381-49-4 MDL No. :MFCD00158966
Formula : C7H3BrClN Boiling Point : -
Linear Structure Formula :- InChI Key :PEAQTMSQUXACRN-UHFFFAOYSA-N
M.W : 216.46 Pubchem ID :23498524
Synonyms :

Calculated chemistry of [ 57381-49-4 ]

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 1.0
Num. H-bond donors : 0.0
Molar Refractivity : 43.87
TPSA : 23.79 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) : -5.52 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.04
Log Po/w (XLOGP3) : 2.96
Log Po/w (WLOGP) : 2.97
Log Po/w (MLOGP) : 2.79
Log Po/w (SILICOS-IT) : 3.12
Consensus Log Po/w : 2.78

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.49
Solubility : 0.0699 mg/ml ; 0.000323 mol/l
Class : Soluble
Log S (Ali) : -3.12
Solubility : 0.163 mg/ml ; 0.000754 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.96
Solubility : 0.0238 mg/ml ; 0.00011 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.76

Safety of [ 57381-49-4 ]

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 [ 57381-49-4 ]

* 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 [ 57381-49-4 ]
  • Downstream synthetic route of [ 57381-49-4 ]

[ 57381-49-4 ] Synthesis Path-Upstream   1~9

  • 1
  • [ 936-08-3 ]
  • [ 57381-49-4 ]
YieldReaction ConditionsOperation in experiment
57% at 150℃; for 1 h; Microwave irradiation Example 1A2-Bromo-4-chlorobenzonitrile; 588 mg (2.5 mmol) of 2-bromo-4-chlorobenzoic acid and 300 mg of urea are dissolved in dichloromethane/methanol and concentrated onto 364 mg of alumina (neutral) on a rotary evaporator. The residue is microwaved at 150° C. for a total of 60 min. After cooling, the residue is stirred with ethyl acetate and water, filtered, and the aqueous phase is separated. The organic phase is washed with a sodium hydrogen carbonate solution, dried over sodium sulfate, concentrated on a rotary evaporator and then dried under high vacuum. The product (383 mg, 80percent pure, 57percent of theory.) is reacted further without additional purification.1H NMR (300 MHz, CDCl3): δ=7.72 (d, 1H), 7.60 (d, 1H), 7.42 (dd, 1H).
Reference: [1] Patent: US2009/181996, 2009, A1, . Location in patent: Page/Page column 9-10
[2] Patent: WO2006/8046, 2006, A1, . Location in patent: Page/Page column 47-48
[3] Patent: US2008/261964, 2008, A1, . Location in patent: Page/Page column 9
  • 2
  • [ 131002-01-2 ]
  • [ 57381-49-4 ]
Reference: [1] Advanced Synthesis and Catalysis, 2000, vol. 342, # 2, p. 201 - 204
  • 3
  • [ 623-03-0 ]
  • [ 57381-49-4 ]
Reference: [1] Angewandte Chemie - International Edition, 2014, vol. 53, # 44, p. 11890 - 11894[2] Angew. Chem., 2014, vol. 126, # 44, p. 12084 - 12088,5
[3] Angewandte Chemie - International Edition, 2015, vol. 54, # 13, p. 4041 - 4045[4] Angew. Chem.,
[5] Angewandte Chemie - International Edition, 2017, vol. 56, # 9, p. 2473 - 2477[6] Angew. Chem., 2017, vol. 129, p. 2513 - 2517,5
  • 4
  • [ 1379427-96-9 ]
  • [ 57381-49-4 ]
Reference: [1] Organic and Biomolecular Chemistry, 2018, vol. 16, # 42, p. 7959 - 7963
  • 5
  • [ 84459-33-6 ]
  • [ 57381-49-4 ]
Reference: [1] Organic and Biomolecular Chemistry, 2018, vol. 16, # 42, p. 7959 - 7963
  • 6
  • [ 623-03-0 ]
  • [ 948549-53-9 ]
  • [ 57381-49-4 ]
Reference: [1] Tetrahedron Letters, 2009, vol. 50, # 7, p. 741 - 744
  • 7
  • [ 57381-49-4 ]
  • [ 84459-33-6 ]
Reference: [1] Angewandte Chemie - International Edition, 2017, vol. 56, # 9, p. 2473 - 2477[2] Angew. Chem., 2017, vol. 129, p. 2513 - 2517,5
  • 8
  • [ 57381-49-4 ]
  • [ 16889-21-7 ]
  • [ 263845-82-5 ]
Reference: [1] Advanced Synthesis and Catalysis, 2000, vol. 342, # 2, p. 201 - 204
  • 9
  • [ 623-03-0 ]
  • [ 948549-53-9 ]
  • [ 57381-49-4 ]
Reference: [1] Tetrahedron Letters, 2009, vol. 50, # 7, p. 741 - 744
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