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[ CAS No. 111841-05-5 ] {[proInfo.proName]}

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Type HazMat fee for 500 gram (Estimated)
Excepted Quantity USD 0.00
Limited Quantity USD 15-60
Inaccessible (Haz class 6.1), Domestic USD 80+
Inaccessible (Haz class 6.1), International USD 150+
Accessible (Haz class 3, 4, 5 or 8), Domestic USD 100+
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3d Animation Molecule Structure of 111841-05-5
Chemical Structure| 111841-05-5
Chemical Structure| 111841-05-5
Structure of 111841-05-5 * Storage: {[proInfo.prStorage]}
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Product Details of [ 111841-05-5 ]

CAS No. :111841-05-5 MDL No. :MFCD01793848
Formula : C9H8BrClO2 Boiling Point : -
Linear Structure Formula :- InChI Key :LKMDYDGPEROASV-UHFFFAOYSA-N
M.W : 263.52 Pubchem ID :1989188
Synonyms :

Calculated chemistry of [ 111841-05-5 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.22
Num. rotatable bonds : 3
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 56.01
TPSA : 26.3 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) : -5.78 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.28
Log Po/w (XLOGP3) : 3.0
Log Po/w (WLOGP) : 2.93
Log Po/w (MLOGP) : 2.44
Log Po/w (SILICOS-IT) : 3.36
Consensus Log Po/w : 2.8

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.51
Solubility : 0.0819 mg/ml ; 0.000311 mol/l
Class : Soluble
Log S (Ali) : -3.22
Solubility : 0.16 mg/ml ; 0.000607 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.35
Solubility : 0.0118 mg/ml ; 0.0000448 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 1.85

Safety of [ 111841-05-5 ]

Signal Word:Danger Class:8
Precautionary Statements:P260-P264-P270-P280-P301+P330+P331-P303+P361+P353-P304+P340-P305+P351+P338-P310-P363-P405-P501 UN#:3261
Hazard Statements:H302-H314 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 111841-05-5 ]

* 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 [ 111841-05-5 ]
  • Downstream synthetic route of [ 111841-05-5 ]

[ 111841-05-5 ] Synthesis Path-Upstream   1~2

  • 1
  • [ 6342-64-9 ]
  • [ 111841-05-5 ]
YieldReaction ConditionsOperation in experiment
99% With copper(ll) bromide In chloroform; ethyl acetate for 3 h; Heating / reflux Combine 5'-chloro-2'-hydroxyacetophenone (17.0 g, 100 mmol) with potassium carbonate (15.1 g, 109 mmol) and iodomethane (12.5 ML, 200 mmol) in DMF and stir in a sealed vessel overnight at RT. Remove DMF and partition the residue between water and EtOAc. Dry the combined extracts over NA2S04 and concentrate. Chromatograph the resulting residue over silica gel (EtOAc/hexanes) to allow for isolation of 1- (5- Chloro-2-methoxy-phenyl) -ethanone (17.1 g, 93 percent). MS (ES): (M+1) + 185.1, 187.1 M/Z. Dissolve 1- (5-CHLORO-2-METHOXY-PHENYL)-ETHANONE (8. 5 g, 46.2 mmol) in CHC13 (40 mL) and add this mixture to a warmed slurry of CuBr2 (20.6 g, 92.4 mmol) in EtOAc (150 mL). Heat the resulting mixture near reflux for approx. 3 h. Cool and filter the mixture and concentrate the resulting filtrate. Chromatograph the resulting residue over silica gel (CH2CL2) to allow for isolation of 2-bromo-1- (5-chloro-2-methoxy-phenyl)- ethanone (12.0 g, 99 percent). MS (ES): (M+1) + 185. 1,187. 1 m/z.
Reference: [1] Patent: WO2005/19184, 2005, A1, . Location in patent: Page/Page column 74
[2] Bioorganic and Medicinal Chemistry Letters, 2007, vol. 17, # 5, p. 1291 - 1295
[3] Patent: WO2005/19184, 2005, A1, . Location in patent: Page/Page column 43-44
[4] Chemical Communications, 2014, vol. 50, # 51, p. 6726 - 6728
[5] Patent: WO2016/16370, 2016, A1, . Location in patent: Page/Page column 44
  • 2
  • [ 1450-74-4 ]
  • [ 111841-05-5 ]
Reference: [1] Patent: WO2016/16370, 2016, A1,
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