Home Cart 0 Sign in  
X

[ CAS No. 160434-49-1 ]

{[proInfo.proName]} ,{[proInfo.pro_purity]}
Cat. No.: {[proInfo.prAm]}
3d Animation Molecule Structure of 160434-49-1
Chemical Structure| 160434-49-1
Chemical Structure| 160434-49-1
Structure of 160434-49-1 * Storage: {[proInfo.prStorage]}
Cart0 Add to My Favorites Bulk Inquiry Add To Cart

Quality Control of [ 160434-49-1 ]

Related Doc. of [ 160434-49-1 ]

Alternatived Products of [ 160434-49-1 ]

Product Details of [ 160434-49-1 ]

CAS No. :160434-49-1 MDL No. :MFCD00143095
Formula : C9H6BrFO2 Boiling Point : -
Linear Structure Formula :- InChI Key :-
M.W :245.05 Pubchem ID :-
Synonyms :

Calculated chemistry of [ 160434-49-1 ]

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 2
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 50.77
TPSA : 37.3 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.91 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.94
Log Po/w (XLOGP3) : 2.65
Log Po/w (WLOGP) : 3.0
Log Po/w (MLOGP) : 3.03
Log Po/w (SILICOS-IT) : 2.81
Consensus Log Po/w : 2.68

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 0.0
Bioavailability Score : 0.85

Water Solubility

Log S (ESOL) : -3.24
Solubility : 0.142 mg/ml ; 0.000578 mol/l
Class : Soluble
Log S (Ali) : -3.08
Solubility : 0.202 mg/ml ; 0.000823 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.0
Solubility : 0.246 mg/ml ; 0.001 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.03

Safety of [ 160434-49-1 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P305+P351+P338-P302+P352-P321-P405-P501 UN#:N/A
Hazard Statements:H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 160434-49-1 ]

* 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 [ 160434-49-1 ]

[ 160434-49-1 ] Synthesis Path-Downstream   1~12

  • 1
  • [ 64-17-5 ]
  • [ 160434-49-1 ]
  • [ 1147334-61-9 ]
  • 2
  • [ 160434-49-1 ]
  • [ 1637568-93-4 ]
  • 3
  • [ 160434-49-1 ]
  • [ 859505-71-8 ]
YieldReaction ConditionsOperation in experiment
With oxalyl dichloride; N,N-dimethyl-formamide; In dichloromethane; at 20.0℃; for 2.0h;Cooling with ice; General procedure: To a solution of cinnamic acid (10 mmol) in dichloromethane(30 mL) in an ice bath was added a mixture of oxalyl chloride (1.5 mL, 17.5 mmol) and dimethylformamide (2drops). After the mixture was stirred for 2 h at room temperature, the solvent was removed under reduced pressure to givecinnamoyl chloride which was mixed with 3,4,5-trimethoxyphenol (1.8 g, 10 mmol) and then dissolved in boron trifluoride etherate (10 mL) and heated to reflux for 10 min. After cooling, the mixture was poured into ice water and then the precipitate was filtered and washed with water until free from acid. The resulting precipitate was washed with hexane and then with ether to obtain the corresponding chalcones 1a-m (89-97%) as orange-yellow powders. A mixture of chalcones 1a-m (10 mmol) and iodine (1.0 eq) in DMSO (25 mL) was heated toreflux for 3 h. After cooling, the mixture was poured into icewater. The precipitate was filtered and washed with saturated sodium thiosulfate solution. The residue was chromatographed on a silica gel column with hexane/EtOAc (2 : 1) as the eluent to give pure 2a-m as pale yellow solids. The preparation of 3a-j (Chart 2) were essentially according to our published procedure. 20) All the physicochemical and spectroscopic characteristics of products 2a-j and 3a-j are in agreement with those reported.20)
With thionyl chloride; at 100.0℃; for 2.0h; 3-(3-Bromo-4-fluoro-phenyl)-acrylic acid (3.3 g, 13.3 mmol) prepared in Step 1 was added to thionyl chloride (10.0 mL). The reaction mixture was stirred at 100 C. for 2 hours, concentrated under reduced pressure. The resulting residue was concentrated under reduced pressure three times, along with using toluene, to give 3.5 g of the titled compound as an unpurified dark brown liquid. (0156) 1H NMR (400 MHz, CDCl3) 7.93 (d, 1H), 7.66-7.62 (m, 2H), 7.27 (t, 1H), 6.54 (d, 1H)
  • 4
  • [ 160434-49-1 ]
  • [ 859505-60-5 ]
  • 5
  • [ 160434-49-1 ]
  • [ 859505-68-3 ]
  • 6
  • [ 141-82-2 ]
  • [ 77771-02-9 ]
  • [ 160434-49-1 ]
YieldReaction ConditionsOperation in experiment
3.3 g With piperidine; pyridine; at 100.0℃; for 3.0h; 3-Bromo-4-fluoro-benzaldehyde (5.0 g, 24.6 mmol), malonic acid (5.6 g, 53.7 mmol), and piperidine (0.5 mL, 4.9 mmol) were added to pyridine (11.4 mL). The reaction mixture was stirred at 100 C. for 3 hours and then concentrated under reduced pressure. Distilled water was added to the reaction mixture, which was then filtered. The resulting solid was recrystallized from ethanol to give 3.3 g of the titled compound as a white solid. (0154) 1H NMR (400 MHz, CD3OD) 7.93 (d, 1H), 7.64-7.60 (m, 2H), 7.27 (t, 1H), 6.49 (d, 1H)
  • 7
  • [ 160434-49-1 ]
  • 1-(2,4-difluorophenyl)-5-(6-fluoro-4'-methanesulfonylbiphenyl-3-yl)-3-pentafluoroethyl-4,5-dihydro-1H-pyrazole [ No CAS ]
  • 8
  • [ 160434-49-1 ]
  • 1-(2,4-difluorophenyl)-5-(4-fluoro-3-morpholin-4-ylphenyl)-3-pentafluoroethyl-4,5-dihydro-1H-pyrazole [ No CAS ]
  • 9
  • [ 160434-49-1 ]
  • 3-(3-bromo-4-fluorophenyl)-N-methoxy-N-methylacrylamide [ No CAS ]
  • 10
  • [ 160434-49-1 ]
  • 1-(3-bromo-4-fluorophenyl)-4,4,5,5,5-pentafluoropent-1-en-3-one [ No CAS ]
  • 11
  • [ 160434-49-1 ]
  • 5-(3-bromo-4-fluorophenyl)-1-(2,4-difluorophenyl)-3-pentafluoroethyl-4,5-dihydro-1H-pyrazole [ No CAS ]
  • 12
  • [ 3480-65-7 ]
  • [ 160434-49-1 ]
  • C18H12BrFN2O [ No CAS ]
Same Skeleton Products
Historical Records

Related Functional Groups of
[ 160434-49-1 ]

Fluorinated Building Blocks

Chemical Structure| 923266-17-5

[ 923266-17-5 ]

3-(4-Bromo-3-fluorophenyl)acrylic acid

Similarity: 0.96

Chemical Structure| 1214791-57-7

[ 1214791-57-7 ]

3-(3-Bromo-2-fluorophenyl)acrylic acid

Similarity: 0.92

Chemical Structure| 1807389-96-3

[ 1807389-96-3 ]

3-(2,5-Dibromo-4-fluorophenyl)acrylic acid

Similarity: 0.90

Chemical Structure| 1214790-75-6

[ 1214790-75-6 ]

3-(2-Bromo-3-fluorophenyl)acrylic acid

Similarity: 0.88

Aryls

Chemical Structure| 923266-17-5

[ 923266-17-5 ]

3-(4-Bromo-3-fluorophenyl)acrylic acid

Similarity: 0.96

Chemical Structure| 1214791-57-7

[ 1214791-57-7 ]

3-(3-Bromo-2-fluorophenyl)acrylic acid

Similarity: 0.92

Chemical Structure| 1807389-96-3

[ 1807389-96-3 ]

3-(2,5-Dibromo-4-fluorophenyl)acrylic acid

Similarity: 0.90

Chemical Structure| 1214790-75-6

[ 1214790-75-6 ]

3-(2-Bromo-3-fluorophenyl)acrylic acid

Similarity: 0.88

Alkenyls

Chemical Structure| 923266-17-5

[ 923266-17-5 ]

3-(4-Bromo-3-fluorophenyl)acrylic acid

Similarity: 0.96

Chemical Structure| 1214791-57-7

[ 1214791-57-7 ]

3-(3-Bromo-2-fluorophenyl)acrylic acid

Similarity: 0.92

Chemical Structure| 1807389-96-3

[ 1807389-96-3 ]

3-(2,5-Dibromo-4-fluorophenyl)acrylic acid

Similarity: 0.90

Chemical Structure| 1214790-75-6

[ 1214790-75-6 ]

3-(2-Bromo-3-fluorophenyl)acrylic acid

Similarity: 0.88

Bromides

Chemical Structure| 923266-17-5

[ 923266-17-5 ]

3-(4-Bromo-3-fluorophenyl)acrylic acid

Similarity: 0.96

Chemical Structure| 1214791-57-7

[ 1214791-57-7 ]

3-(3-Bromo-2-fluorophenyl)acrylic acid

Similarity: 0.92

Chemical Structure| 1807389-96-3

[ 1807389-96-3 ]

3-(2,5-Dibromo-4-fluorophenyl)acrylic acid

Similarity: 0.90

Chemical Structure| 1214790-75-6

[ 1214790-75-6 ]

3-(2-Bromo-3-fluorophenyl)acrylic acid

Similarity: 0.88

Carboxylic Acids

Chemical Structure| 923266-17-5

[ 923266-17-5 ]

3-(4-Bromo-3-fluorophenyl)acrylic acid

Similarity: 0.96

Chemical Structure| 1214791-57-7

[ 1214791-57-7 ]

3-(3-Bromo-2-fluorophenyl)acrylic acid

Similarity: 0.92

Chemical Structure| 1807389-96-3

[ 1807389-96-3 ]

3-(2,5-Dibromo-4-fluorophenyl)acrylic acid

Similarity: 0.90

Chemical Structure| 1214790-75-6

[ 1214790-75-6 ]

3-(2-Bromo-3-fluorophenyl)acrylic acid

Similarity: 0.88