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[ CAS No. 52112-66-0 ] {[proInfo.proName]}

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Chemical Structure| 52112-66-0
Chemical Structure| 52112-66-0
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Product Details of [ 52112-66-0 ]

CAS No. :52112-66-0 MDL No. :MFCD01664214
Formula : C7H5BrN2O Boiling Point : -
Linear Structure Formula :- InChI Key :APUYIVHTTCCVMF-UHFFFAOYSA-N
M.W : 213.03 Pubchem ID :40235
Synonyms :

Calculated chemistry of [ 52112-66-0 ]

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 9
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 46.11
TPSA : 52.05 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) : -5.81 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.81
Log Po/w (XLOGP3) : 2.52
Log Po/w (WLOGP) : 2.18
Log Po/w (MLOGP) : 1.54
Log Po/w (SILICOS-IT) : 1.86
Consensus Log Po/w : 1.98

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.35
Solubility : 0.0943 mg/ml ; 0.000443 mol/l
Class : Soluble
Log S (Ali) : -3.26
Solubility : 0.117 mg/ml ; 0.00055 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.41
Solubility : 0.0821 mg/ml ; 0.000385 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.49

Safety of [ 52112-66-0 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H332-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 52112-66-0 ]

* 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 [ 52112-66-0 ]
  • Downstream synthetic route of [ 52112-66-0 ]

[ 52112-66-0 ] Synthesis Path-Upstream   1~9

  • 1
  • [ 55305-43-6 ]
  • [ 38191-34-3 ]
  • [ 52112-66-0 ]
YieldReaction ConditionsOperation in experiment
94% With lithium hexamethyldisilazane In tetrahydrofuran; hexane at 5 - 20℃; for 1 h; Green chemistry General procedure: To a solution of o-aminophenol (400 mg, 3.67 mmol) and NCTS (998 mg, 3.67 mmol) in THF (6 mL), 1 M LiHMDS in hexane (3.67 mL, 3.67 mmol) was added and stirred at 5 °C to r.t. for 1h. Then the reaction mixture was poured in ice water and stirred for 15 min. Then extracted with EtOAc, the organic layer was separated. The organic layer was washed with brine solution.Then organic layer was dried over Na2SO4, filtered, and concentrated under reduced pressure. The crude product was purified by silica gel column chromatography to obtained pure 2-aminobenzaxozole in 90percent yield (471 mg).
Reference: [1] Synlett, 2015, vol. 26, # 7, p. 897 - 900
  • 2
  • [ 1967-25-5 ]
  • [ 52112-66-0 ]
Reference: [1] South African Journal of Chemistry, 2013, vol. 66, p. 254 - 262
  • 3
  • [ 4570-41-6 ]
  • [ 52112-66-0 ]
Reference: [1] Journal of Medicinal Chemistry, 2011, vol. 54, # 14, p. 5174 - 5184
[2] Journal of the Chemical Society, 1934, p. 1186,1190
  • 4
  • [ 1404480-07-4 ]
  • [ 52112-66-0 ]
Reference: [1] Patent: WO2010/51042, 2010, A1, . Location in patent: Page/Page column 134
[2] Patent: WO2014/151147, 2014, A1, . Location in patent: Paragraph 00502
[3] Patent: US2014/357651, 2014, A1, . Location in patent: Paragraph 0485
[4] Patent: US9174994, 2015, B2, . Location in patent: Page/Page column 117
  • 5
  • [ 591-20-8 ]
  • [ 52112-66-0 ]
Reference: [1] Patent: WO2014/151147, 2014, A1,
[2] Patent: US2014/357651, 2014, A1,
[3] Patent: US9174994, 2015, B2,
  • 6
  • [ 27684-84-0 ]
  • [ 52112-66-0 ]
Reference: [1] Patent: WO2014/151147, 2014, A1,
[2] Patent: US2014/357651, 2014, A1,
[3] Patent: US9174994, 2015, B2,
  • 7
  • [ 38191-34-3 ]
  • [ 52112-66-0 ]
Reference: [1] Patent: WO2014/151147, 2014, A1,
[2] Patent: US2014/357651, 2014, A1,
[3] Patent: US9174994, 2015, B2,
  • 8
  • [ 1520-26-9 ]
  • [ 52112-66-0 ]
Reference: [1] Journal of the Chemical Society, 1934, p. 1186,1190
  • 9
  • [ 52112-66-0 ]
  • [ 19932-85-5 ]
Reference: [1] Patent: US2895877, 1956, ,
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