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[ CAS No. 562080-91-5 ] {[proInfo.proName]}

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Chemical Structure| 562080-91-5
Chemical Structure| 562080-91-5
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Product Details of [ 562080-91-5 ]

CAS No. :562080-91-5 MDL No. :MFCD02673646
Formula : C8H7BrINO Boiling Point : -
Linear Structure Formula :- InChI Key :CKKIHKFIJOFIHZ-UHFFFAOYSA-N
M.W : 339.96 Pubchem ID :4339008
Synonyms :

Calculated chemistry of [ 562080-91-5 ]

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.12
Num. rotatable bonds : 2
Num. H-bond acceptors : 1.0
Num. H-bond donors : 1.0
Molar Refractivity : 61.17
TPSA : 29.1 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.73 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.41
Log Po/w (XLOGP3) : 2.32
Log Po/w (WLOGP) : 2.82
Log Po/w (MLOGP) : 3.12
Log Po/w (SILICOS-IT) : 3.02
Consensus Log Po/w : 2.74

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.65
Solubility : 0.0766 mg/ml ; 0.000225 mol/l
Class : Soluble
Log S (Ali) : -2.57
Solubility : 0.916 mg/ml ; 0.00269 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.55
Solubility : 0.00949 mg/ml ; 0.0000279 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 1.75

Safety of [ 562080-91-5 ]

Signal Word:Warning Class:
Precautionary Statements:P264-P280-P302+P352-P305+P351+P338-P332+P313-P337+P313-P362 UN#:
Hazard Statements:H315-H319 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 562080-91-5 ]

* 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 [ 562080-91-5 ]
  • Downstream synthetic route of [ 562080-91-5 ]

[ 562080-91-5 ] Synthesis Path-Upstream   1~3

  • 1
  • [ 562080-91-5 ]
  • [ 5304-21-2 ]
YieldReaction ConditionsOperation in experiment
29.5%
Stage #1: With copper(l) iodide; sodiumsulfide nonahydrate In N,N-dimethyl-formamide at 80℃; for 8 h;
Stage #2: With hydrogenchloride In water; N,N-dimethyl-formamide at 80℃; for 12 h;
Compound 10 (678 mg, 2.00 mmol)Was dissolved in dimethylformamide (4.00 mL)Sodium sulfide nonahydrate (721 mg, 6.00 mmol),Copper (I) iodide (38.0 mg, 0.200 mmol) was added,And the mixture was stirred at 80 ° C. for 8 hours.After returning to room temperature,Concentrated hydrochloric acid (1.6 mL) was added,And the mixture was further stirred at 80 ° C. for 12 hours.Saturated aqueous sodium hydrogen carbonate solution (20 mL) was added,And extracted with ethyl acetate (50 mL × 2).The organic layer was washed with saturated brine,After dehydration with anhydrous magnesium sulfate,The solvent was distilled off under reduced pressure,The residue was subjected to silica gel column chromatography using ethyl acetate / hexane (1/4 (volume ratio)) as an elution solvent,Compound 11 was obtained in a yield of 134 mg (29.5percent).
29.5% With copper(l) iodide; sodiumsulfide nonahydrate In N,N-dimethyl-formamide at 80℃; for 12 h; Compound 1 (678 mg, 2.00 mmol) synthesized by the method shown in Example 1-1 was dissolved in dimethylformamide (4.00 mL)Sodium sulfide nonahydrate (721 mg, 6.00 mmol),Copper (I) iodide (38.0 mg, 0.200 mmol) was added,And the mixture was stirred at 80 ° C. for 8 hours.The temperature was returned to room temperature, concentrated hydrochloric acid (1.6 mL) was added,And the mixture was further stirred at 80 ° C. for 12 hours.Saturated aqueous sodium hydrogen carbonate solution (20 mL) was added and extracted with ethyl acetate (50 mL × 2).The organic layer was washed with saturated brine,After dehydration with anhydrous magnesium sulfate, the solvent was distilled off under reduced pressure,The residue was subjected to silica gel column chromatography using ethyl acetate / hexane (1/4, volume ratio) as an elution solvent,Compound 2 was obtained in a yield of 134 mg (yield 29.5percent).
Reference: [1] Angewandte Chemie, International Edition, 2009, vol. 48, # 23, p. 4222 - 4225
[2] Journal of Medicinal Chemistry, 2015, vol. 58, # 18, p. 7241 - 7257
[3] Patent: JP2016/79108, 2016, A, . Location in patent: Paragraph 0055
[4] Patent: JP2015/89879, 2015, A, . Location in patent: Paragraph 0016; 0037; 0038; 0040
  • 2
  • [ 6320-02-1 ]
  • [ 562080-91-5 ]
  • [ 3939-23-9 ]
Reference: [1] RSC Advances, 2016, vol. 6, # 29, p. 24257 - 24260
  • 3
  • [ 6320-03-2 ]
  • [ 562080-91-5 ]
  • [ 3939-23-9 ]
Reference: [1] RSC Advances, 2016, vol. 6, # 29, p. 24257 - 24260
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