Home Cart 0 Sign in  
X

[ CAS No. 201849-16-3 ] {[proInfo.proName]}

,{[proInfo.pro_purity]}
Cat. No.: {[proInfo.prAm]}
3d Animation Molecule Structure of 201849-16-3
Chemical Structure| 201849-16-3
Chemical Structure| 201849-16-3
Structure of 201849-16-3 * Storage: {[proInfo.prStorage]}
Cart0 Add to My Favorites Add to My Favorites Bulk Inquiry Inquiry Add To Cart

Quality Control of [ 201849-16-3 ]

Related Doc. of [ 201849-16-3 ]

Alternatived Products of [ 201849-16-3 ]

Product Details of [ 201849-16-3 ]

CAS No. :201849-16-3 MDL No. :MFCD00142591
Formula : C6H2BrClFI Boiling Point : -
Linear Structure Formula :- InChI Key :IKJUIUCZEXVZMB-UHFFFAOYSA-N
M.W : 335.34 Pubchem ID :44557939
Synonyms :

Calculated chemistry of [ 201849-16-3 ]

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 : 51.83
TPSA : 0.0 Ų

Pharmacokinetics

GI absorption : Low
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) : -5.51 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.48
Log Po/w (XLOGP3) : 3.99
Log Po/w (WLOGP) : 4.27
Log Po/w (MLOGP) : 4.93
Log Po/w (SILICOS-IT) : 4.56
Consensus Log Po/w : 4.05

Druglikeness

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

Water Solubility

Log S (ESOL) : -4.88
Solubility : 0.00445 mg/ml ; 0.0000133 mol/l
Class : Moderately soluble
Log S (Ali) : -3.69
Solubility : 0.0682 mg/ml ; 0.000203 mol/l
Class : Soluble
Log S (SILICOS-IT) : -5.07
Solubility : 0.00289 mg/ml ; 0.00000861 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 3.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.46

Safety of [ 201849-16-3 ]

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

Application In Synthesis of [ 201849-16-3 ]

* 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 [ 201849-16-3 ]

[ 201849-16-3 ] Synthesis Path-Downstream   1~1

  • 1
  • [ 201849-16-3 ]
  • [ 2043962-13-4 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 3 steps 1: potassium carbonate; tetrakis(triphenylphosphine) palladium(0) / water; tetrahydrofuran / 12 h / 65 °C 2: boron tribromide / dichloromethane / 13 h / 0 - 20 °C 3: potassium carbonate / N,N-dimethyl-formamide / 12 h / 100 °C
Multi-step reaction with 3 steps 1: tetrakis(triphenylphosphine) palladium(0); potassium carbonate / 1,4-dioxane; water / 24 h / Reflux 2: boron tribromide / dichloromethane / 1 h / Reflux 3: potassium carbonate / N,N-dimethyl-formamide / 4 h / Reflux
Multi-step reaction with 3 steps 1: tetrakis(triphenylphosphine) palladium(0); potassium carbonate / 1,4-dioxane; water / 24 h / Reflux 2: boron tribromide / dichloromethane / 1 h 3: potassium carbonate / N,N-dimethyl-formamide / 4 h / Reflux
Multi-step reaction with 3 steps 1: potassium carbonate; tetrakis(triphenylphosphine) palladium(0) / 1,4-dioxane; water / 12 h / 90 °C 2: pyridine hydrochloride / 24 h / 200 °C 3: potassium carbonate / 1-methyl-pyrrolidin-2-one / 12 h / 180 °C

Same Skeleton Products
Historical Records

Related Functional Groups of
[ 201849-16-3 ]

Fluorinated Building Blocks

Chemical Structure| 83027-73-0

[ 83027-73-0 ]

5-Bromo-1-chloro-3-fluoro-2-iodobenzene

Similarity: 0.83

Chemical Structure| 450412-29-0

[ 450412-29-0 ]

1-Bromo-3-fluoro-2-iodobenzene

Similarity: 0.78

Chemical Structure| 175278-11-2

[ 175278-11-2 ]

1-Bromo-3,5-difluoro-2-iodobenzene

Similarity: 0.76

Chemical Structure| 6797-79-1

[ 6797-79-1 ]

4-Chloro-2-fluoroiodobenzene

Similarity: 0.75

Chemical Structure| 33863-76-2

[ 33863-76-2 ]

1-Bromo-3-chloro-5-fluorobenzene

Similarity: 0.73

Aryls

Chemical Structure| 83027-73-0

[ 83027-73-0 ]

5-Bromo-1-chloro-3-fluoro-2-iodobenzene

Similarity: 0.83

Chemical Structure| 450412-29-0

[ 450412-29-0 ]

1-Bromo-3-fluoro-2-iodobenzene

Similarity: 0.78

Chemical Structure| 175278-11-2

[ 175278-11-2 ]

1-Bromo-3,5-difluoro-2-iodobenzene

Similarity: 0.76

Chemical Structure| 6797-79-1

[ 6797-79-1 ]

4-Chloro-2-fluoroiodobenzene

Similarity: 0.75

Chemical Structure| 33863-76-2

[ 33863-76-2 ]

1-Bromo-3-chloro-5-fluorobenzene

Similarity: 0.73

Bromides

Chemical Structure| 83027-73-0

[ 83027-73-0 ]

5-Bromo-1-chloro-3-fluoro-2-iodobenzene

Similarity: 0.83

Chemical Structure| 450412-29-0

[ 450412-29-0 ]

1-Bromo-3-fluoro-2-iodobenzene

Similarity: 0.78

Chemical Structure| 175278-11-2

[ 175278-11-2 ]

1-Bromo-3,5-difluoro-2-iodobenzene

Similarity: 0.76

Chemical Structure| 33863-76-2

[ 33863-76-2 ]

1-Bromo-3-chloro-5-fluorobenzene

Similarity: 0.73

Chemical Structure| 148836-41-3

[ 148836-41-3 ]

1-Bromo-4-chloro-2-iodobenzene

Similarity: 0.70

Chlorides

Chemical Structure| 83027-73-0

[ 83027-73-0 ]

5-Bromo-1-chloro-3-fluoro-2-iodobenzene

Similarity: 0.83

Chemical Structure| 6797-79-1

[ 6797-79-1 ]

4-Chloro-2-fluoroiodobenzene

Similarity: 0.75

Chemical Structure| 33863-76-2

[ 33863-76-2 ]

1-Bromo-3-chloro-5-fluorobenzene

Similarity: 0.73

Chemical Structure| 148836-41-3

[ 148836-41-3 ]

1-Bromo-4-chloro-2-iodobenzene

Similarity: 0.70

Chemical Structure| 1097871-23-2

[ 1097871-23-2 ]

1-Chloro-2,5-difluoro-4-iodobenzene

Similarity: 0.70