天堂网亚洲,天天操天天搞,91视频高清,菠萝蜜视频在线观看入口,美女视频性感美女视频,95丝袜美女视频国产,超高清美女视频图片

Home Cart 0 Sign in  

[ CAS No. 174603-55-5 ] {[proInfo.proName]}

,{[proInfo.pro_purity]}
Cat. No.: {[proInfo.prAm]}
Chemical Structure| 174603-55-5
Chemical Structure| 174603-55-5
Structure of 174603-55-5 * Storage: {[proInfo.prStorage]}

Please Login or Create an Account to: See VIP prices and availability

Cart0 Add to My Favorites Add to My Favorites Bulk Inquiry Inquiry Add To Cart

Search after Editing

* Storage: {[proInfo.prStorage]}

* Shipping: {[proInfo.prShipping]}

Quality Control of [ 174603-55-5 ]

Related Doc. of [ 174603-55-5 ]

Alternatived Products of [ 174603-55-5 ]
Product Citations

Product Details of [ 174603-55-5 ]

CAS No. :174603-55-5 MDL No. :MFCD06656907
Formula : C9H8BrFO2 Boiling Point : -
Linear Structure Formula :- InChI Key :VHFQIJJCQTZKFK-UHFFFAOYSA-N
M.W : 247.06 Pubchem ID :10922852
Synonyms :

Calculated chemistry of [ 174603-55-5 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.22
Num. rotatable bonds : 3
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 50.45
TPSA : 37.3 ?2

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) : 1.84
Log Po/w (XLOGP3) : 2.47
Log Po/w (WLOGP) : 3.03
Log Po/w (MLOGP) : 3.11
Log Po/w (SILICOS-IT) : 2.99
Consensus Log Po/w : 2.69

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 0.0
Bioavailability Score : 0.56

Water Solubility

Log S (ESOL) : -3.07
Solubility : 0.21 mg/ml ; 0.000848 mol/l
Class : Soluble
Log S (Ali) : -2.9
Solubility : 0.313 mg/ml ; 0.00127 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.72
Solubility : 0.0473 mg/ml ; 0.000191 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.69

Safety of [ 174603-55-5 ]

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 [ 174603-55-5 ]

* 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.

  • Downstream synthetic route of [ 174603-55-5 ]

[ 174603-55-5 ] Synthesis Path-Downstream   1~12

  • 1
  • [ 174603-55-5 ]
  • 3-(2-bromo-4-fluorophenyl)propionyl chloride [ No CAS ]
YieldReaction ConditionsOperation in experiment
With oxalyl dichloride; In dichloromethane; at 0 - 20℃; for 18h; To a solution of <strong>[174603-55-5]3-(2-bromo-4-fluoro-phenyl)-propionic acid</strong> (5.6 g, 22.67 mmol) in 0H2012 (56 mL) was added oxalyl chloride (4.13 mL, 48.18 mmol) at 0 00 and allowed to stir atRT for 1 8h. Excess oxalyl chloride was removed in vacuo to give the acid chloride as a semi-solid. The acid chloride was dissolved in 0H2012 (30 mL) and added to a suspension of anhydrous AId3 (3.77 g, 28.340 mmol) in 0H2012 (60 mL) at 0 00 and the reaction mixture was heated under reflux for 2h. The reaction mixture was cooled to RT, poured into ice-water and extracted with 0H2012 (1 x 150 mL). The combined organiclayers were washed with 0.1 M sodium hydroxide solution and water. The organic layer was dried (Na2SO4) and concentrated in vacuo to afford 4-bromo-6-fluoro-indan-1-one as an off-white solid (4.1 g, 78%).Rt:0.5 (10% EtOAc/pet-ether).1H NMR (400MHz, 0D013): O 7.55-7.52 (m, 1H), 7.39-7.37 (m, 1H), 3.06-3.03 (m, 2H),2.79-2.76 (m, 2H).
  • 2
  • [ 174603-54-4 ]
  • [ 174603-55-5 ]
YieldReaction ConditionsOperation in experiment
33% With water; potassium hydroxide; for 4.5h;Reflux; To a mixture of 2-(2-bromo-4-fluoro-benzyl)-malonic acid diethyl ester (2.1 g, 6.07 mmol)and water (14 mL) was added potassium hydroxide (0.68 g, 12.14 mmol) and the reactionmixture was heated under reflux for 4.5h. The reaction mixture was cooled to RT and theethanol removed in vacuo. The aqueous residue was cooled to 0 00, acidified with conc.H2S04, and heated at 120 00 for 16h. The reaction mixture was cooled to 0 00 theprecipitated solid was collected by filtration, washed with water and dried to obtain 3-(2-bromo-4-fluoro-phenyl)-propionic acid as an off-white solid (0.5 g, 33%).R: 0.2 (30% EtOAc/pet-ether).1H NMR (400MHz, DMSO-d6): O 12.26 (5, 1H), 7.55-7.52 (m, 1H), 7.42-7.38 (m, 1H),7.23-7.18 (m, 1H), 2.90 (t, J= 7.8 Hz, 2H), 2.52 (t, J= 7.8 Hz, 2H).
  • 3
  • [ 1422-53-3 ]
  • [ 174603-55-5 ]
  • 5
  • [ 174603-55-5 ]
  • [ 174603-56-6 ]
YieldReaction ConditionsOperation in experiment
970 mg In trifluorormethanesulfonic acid; at 60 - 80℃; for 18h;Inert atmosphere; Under argon <strong>[174603-55-5]3-(2-bromo-4-fluorophenyl)propanoic acid</strong> (1 .2 g) is added in small portions to trifluoromethanesulfonic acid (15 mL) at room temperature. The mixture is stirred for 2 hours at 60C and for 16 hours at 80C. After cooling to room temperature the mixture is poured slowly in ice-water. The aqueous phase is extracted twice with ethyl acetate. The combined organic phases are washed with saturated aqueous Na2CO3 solution and brine. After drying (MgSO4) the solvent is evaporated. The residue is stirred with dichloromethane (40 ml_), filtered and washed with dichloromethane. The combined dichloromethane phases are concentrated to give the title compound. Yield: 970 mg; LC (method 3): tR = 0.60 min; Mass spectrum (ESI+): m/z = 229 [M+H]+.
  • 6
  • [ 174603-55-5 ]
  • [ 174603-60-2 ]
  • 7
  • [ 174603-55-5 ]
  • (E)-2-(4-bromo-6-fluoro-1-indanylidene)acetamide [ No CAS ]
  • 8
  • [ 174603-55-5 ]
  • [ 174603-59-9 ]
  • 9
  • [ 174603-55-5 ]
  • [ 174603-58-8 ]
  • 10
  • [ 174603-55-5 ]
  • [ 174603-57-7 ]
YieldReaction ConditionsOperation in experiment
20.6 g (91%) c) Preparation of 3-(2-Bromo-4-Fluorophenyl) Propionic Acid A mixture of diethyl 2-(2-bromo-4-fluorobenzyl) malonate (31.8 g, 0.09 mol) and potassium hydroxide (10.3 g, 0.18 mol) in water (200 ml) was refluxed for 4.5 h. The mixture was concentrated in vacuo to remove the ethanol. To the resulting solution was added concentrated sulphuric acid (15.7 ml, 0.29 mol) and the mixture was refluxed for 18 h. The reaction mixture was chilled in an ice bath and the resulting solid was filtered, washed with water, and air dried to give 20.6 g (91%) of crude 3-(2-bromo-4-fluorophenyl) propionic acid. This material was used without further purification.
  • 12
  • 2-bromo-4-fluoro-1-iodobenzene [ No CAS ]
  • [ 174603-55-5 ]
Recommend Products
Same Skeleton Products

Technical Information

Historical Records

Related Functional Groups of
[ 174603-55-5 ]

Fluorinated Building Blocks

Chemical Structure| 739336-26-6

[ 739336-26-6 ]

2-Bromo-5-fluorophenylacetic acid

Similarity: 0.93

Chemical Structure| 958454-33-6

[ 958454-33-6 ]

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

Similarity: 0.87

Chemical Structure| 866862-24-0

[ 866862-24-0 ]

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

Similarity: 0.86

Chemical Structure| 127425-80-3

[ 127425-80-3 ]

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

Similarity: 0.86

Chemical Structure| 202000-99-5

[ 202000-99-5 ]

2-(3-Bromo-5-fluorophenyl)acetic acid

Similarity: 0.86

Aryls

Chemical Structure| 739336-26-6

[ 739336-26-6 ]

2-Bromo-5-fluorophenylacetic acid

Similarity: 0.93

Chemical Structure| 958454-33-6

[ 958454-33-6 ]

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

Similarity: 0.87

Chemical Structure| 866862-24-0

[ 866862-24-0 ]

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

Similarity: 0.86

Chemical Structure| 127425-80-3

[ 127425-80-3 ]

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

Similarity: 0.86

Chemical Structure| 202000-99-5

[ 202000-99-5 ]

2-(3-Bromo-5-fluorophenyl)acetic acid

Similarity: 0.86

Bromides

Chemical Structure| 739336-26-6

[ 739336-26-6 ]

2-Bromo-5-fluorophenylacetic acid

Similarity: 0.93

Chemical Structure| 958454-33-6

[ 958454-33-6 ]

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

Similarity: 0.87

Chemical Structure| 866862-24-0

[ 866862-24-0 ]

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

Similarity: 0.86

Chemical Structure| 127425-80-3

[ 127425-80-3 ]

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

Similarity: 0.86

Chemical Structure| 202000-99-5

[ 202000-99-5 ]

2-(3-Bromo-5-fluorophenyl)acetic acid

Similarity: 0.86

Carboxylic Acids

Chemical Structure| 739336-26-6

[ 739336-26-6 ]

2-Bromo-5-fluorophenylacetic acid

Similarity: 0.93

Chemical Structure| 958454-33-6

[ 958454-33-6 ]

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

Similarity: 0.87

Chemical Structure| 866862-24-0

[ 866862-24-0 ]

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

Similarity: 0.86

Chemical Structure| 127425-80-3

[ 127425-80-3 ]

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

Similarity: 0.86

Chemical Structure| 202000-99-5

[ 202000-99-5 ]

2-(3-Bromo-5-fluorophenyl)acetic acid

Similarity: 0.86

; ;