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[ CAS No. 157014-35-2 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 157014-35-2
Chemical Structure| 157014-35-2
Chemical Structure| 157014-35-2
Structure of 157014-35-2 * Storage: {[proInfo.prStorage]}
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Product Details of [ 157014-35-2 ]

CAS No. :157014-35-2 MDL No. :MFCD03730100
Formula : C9H8BrFO2 Boiling Point : -
Linear Structure Formula :- InChI Key :OKLFPKDKQYVRNJ-UHFFFAOYSA-N
M.W : 247.06 Pubchem ID :5119591
Synonyms :

Calculated chemistry of [ 157014-35-2 ]

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.22
Num. rotatable bonds : 3
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 50.96
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) : -6.05 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.88
Log Po/w (XLOGP3) : 2.47
Log Po/w (WLOGP) : 2.83
Log Po/w (MLOGP) : 2.3
Log Po/w (SILICOS-IT) : 3.14
Consensus Log Po/w : 2.52

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.07
Solubility : 0.21 mg/ml ; 0.000848 mol/l
Class : Soluble
Log S (Ali) : -2.67
Solubility : 0.532 mg/ml ; 0.00215 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.02
Solubility : 0.0238 mg/ml ; 0.0000964 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.77

Safety of [ 157014-35-2 ]

Signal Word:Danger Class:8
Precautionary Statements:P260-P264-P270-P271-P280-P301+P330+P331-P303+P361+P353-P304+P340-P305+P351+P338-P310-P363-P403+P233-P405-P501 UN#:3261
Hazard Statements:H302-H335-H314 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 157014-35-2 ]

* 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.

  • Downstream synthetic route of [ 157014-35-2 ]

[ 157014-35-2 ] Synthesis Path-Downstream   1~36

  • 1
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  • 3-(2-fluoro-4-methoxy-phenyl)-3-hydroxy-1-(4-methoxy-phenyl)-2,5,6,8-tetrahydro-3<i>H</i>-imidazo[2,1-<i>c</i>][1,4]oxazin-1-ium; bromide [ No CAS ]
  • 10
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  • 7-hydroxy-5-oxa-11-thia-benzo[b]fluoren-10-one [ No CAS ]
  • 11
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  • 3,7-dihydroxy-5,11-dioxa-benzo[<i>b</i>]fluoren-10-one [ No CAS ]
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  • 2,7-dihydroxy-5,11-dioxa-benzo[b]fluoren-10-one [ No CAS ]
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  • [ 157014-35-2 ]
  • 3,7-dihydroxy-10-oxo-10<i>H</i>-5,11-dioxa-benzo[<i>b</i>]fluorene-1-carbonitrile [ No CAS ]
YieldReaction ConditionsOperation in experiment
The following compounds were synthesised by substantially the same procedure as Reference Example 1. ... 2-Bromo-2'-trifluoromethylacetone, 2-Bromo-3'-(2-methoxyethoxy)acetophenone, 2-(Bromoacetyl)furan, 2-Bromo-3'-fluoro-4'-methoxyacetophenone, 2-Bromo-2'-fluoro-4'-methoxyacetophenone, 2-Bromo-4'-(2-fluoroethoxy)acetophenone, 2-Bromo-3'-(2-fluoroethoxy)acetophenone, 2-Bromo-5'-bromo-2',4'-diethoxypropiophenone, ...
Typical examples of the halomethyl phenyl ketones (2) wherein X is a bromine atom include 2 -bromoacetophenone, ... 2-bromo-4'-chloro-2'-fluoroacetophenone, 2-bromo-2',4'-difluoroacetophenone, 2-bromo-4'-bromo-2'-fluoroacetophenone, 2-bromo-2'-fluoro-4'-methylacetophenone, 2-bromo-2'-fluoro-4'-methoxyacetophenone, 2-bromo-4'-ethoxy-2'-fluoroacetophenone, 2-bromo-4'-chloro-2'-ethoxyacetophenone, 2-bromo-4'-bromo-2'-ethoxyacetophenone, ...
  • 16
  • [ 74457-86-6 ]
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YieldReaction ConditionsOperation in experiment
EXAMPLE 106 2-Bromo-2'-fluoro-4'-methoxyacetophenone (VI) Following the general procedure of EXAMPLE 100 and making non-critical variations but starting with 2'fluoro-4'-methoxyacetophenone (Aldrich Chemical Co.), the title compound is obtained, mp 67-69; NMR (CDCl3, TMS) 7.95, 6.79, 6.64, 4.48δ; HRMS (EI, m/z) calculated for C9 H8 BrFO2 M+ found=246 and 248.
  • 17
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  • 31
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  • 2-chloro-1-(2-fluoro-4-methoxyphenyl)-2-((trifluoromethyl)thio)ethanone [ No CAS ]
  • 32
  • [ 157014-35-2 ]
  • 2-((4-chlorobutyl)thio)-1-(2-fluoro-4-methoxyphenyl)-2-((trifluoromethyl)thio)ethanone [ No CAS ]
  • 33
  • [ 14104-20-2 ]
  • [ 139-66-2 ]
  • [ 157014-35-2 ]
  • (2-(2-fuoro-4-methoxyphenyl)-2-oxoethyl)diphenylsulfonium tetrafluoroborate [ No CAS ]
  • 34
  • [ 110-01-0 ]
  • [ 157014-35-2 ]
  • 1-(2-(2-fluoro-4-methoxyphenyl)-2-oxoethyl)tetrahydro-1H-thiophen-1-ium bromide [ No CAS ]
  • 35
  • [ 157014-35-2 ]
  • (E)-2-((4-chlorobutyl)thio)-1-(2-fluoro-4-methoxyphenyl)-2-((trifluoromethyl)thio)vinyl benzoate [ No CAS ]
  • 36
  • [ 157014-35-2 ]
  • (E)-(2-chloro-1-((4-chlorobutyl)thio)-2-(2-fluoro-4-methoxyphenyl)vinyl)(trifluoromethyl)sulfane [ No CAS ]
  • (Z)-(2-chloro-1-((4-chlorobutyl)thio)-2-(2-fluoro-4-methoxyphenyl)vinyl)(trifluoromethyl)sulfane [ No CAS ]
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