Home Cart 0 Sign in  
X

[ CAS No. 582-83-2 ] {[proInfo.proName]}

,{[proInfo.pro_purity]}
Cat. No.: {[proInfo.prAm]}
3d Animation Molecule Structure of 582-83-2
Chemical Structure| 582-83-2
Chemical Structure| 582-83-2
Structure of 582-83-2 * Storage: {[proInfo.prStorage]}
Cart0 Add to My Favorites Add to My Favorites Bulk Inquiry Inquiry Add To Cart

Quality Control of [ 582-83-2 ]

Related Doc. of [ 582-83-2 ]

Alternatived Products of [ 582-83-2 ]

Product Details of [ 582-83-2 ]

CAS No. :582-83-2 MDL No. :MFCD00017967
Formula : C10H11FO Boiling Point : -
Linear Structure Formula :- InChI Key :QHDXPJMOWRLLRV-UHFFFAOYSA-N
M.W : 166.19 Pubchem ID :68498
Synonyms :

Calculated chemistry of [ 582-83-2 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.3
Num. rotatable bonds : 3
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 46.21
TPSA : 17.07 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) : -5.28 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.26
Log Po/w (XLOGP3) : 2.87
Log Po/w (WLOGP) : 3.23
Log Po/w (MLOGP) : 2.82
Log Po/w (SILICOS-IT) : 3.26
Consensus Log Po/w : 2.89

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 2.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -2.85
Solubility : 0.234 mg/ml ; 0.00141 mol/l
Class : Soluble
Log S (Ali) : -2.89
Solubility : 0.215 mg/ml ; 0.00129 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.81
Solubility : 0.0255 mg/ml ; 0.000153 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.21

Safety of [ 582-83-2 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 582-83-2 ]

* 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.

  • Upstream synthesis route of [ 582-83-2 ]
  • Downstream synthetic route of [ 582-83-2 ]

[ 582-83-2 ] Synthesis Path-Upstream   1~10

  • 1
  • [ 582-83-2 ]
  • [ 2840-44-0 ]
Reference: [1] Bulletin de la Societe Chimique de France, 1965, p. 1308 - 1315
  • 2
  • [ 462-06-6 ]
  • [ 141-75-3 ]
  • [ 582-83-2 ]
YieldReaction ConditionsOperation in experiment
90% at 0℃; Heating In a 500ml 4-neck flask, n-butyryl chloride (55. 5g, 0. 52mol) was dissolved in dichloroethane (250ml), were stirredUniform, cooled to about billion ° C, the fluorobenzene (52. 1,0. 57mol) was dissolved in 100ml of dichloroethane was added dropwise n-butyl chloride solution, drip complete, heat the reaction, TLC or the reaction was monitored by gas chromatography , after the completion of the reaction, the solution was poured into dilute hydrochloric acid and ice, stirred LH, allowed to stand, the organic phase was separated, washed with water, washed with saturated sodium carbonate solution, removing solvent, distillation under reduced pressure to give the final product 77. 8g(Condition collected fractions: 102 ~105 ° C / 9mm Hg), yield 90percent, purity 99.0percent
40.6%
Stage #1: With aluminum (III) chloride In dichloromethane at 0 - 20℃; for 1 h;
Stage #2: at 20℃; for 12 h;
To a solution of anhydrous A1C13 (13.8 g, 104 mmol) in DCM (10 mL) at 0C was added solution of butyryl chloride (7.0 mL, 78.1 mmol) in DCM (25 mL) and the reaction mixture was stirred at RT for 1H. To this a solution of fluorobenzene (CV, 5.0 g, 52.0 mmol) in DCM (15 mL) was added drop wise and the reaction mixture was stirred at RT for 12 h. The progress of the reaction was monitored by TLC. After completion of the reaction, the reaction mixture was quenched with water and extracted with EtOAc. The combined organic layer was washed with brine, dried over anhydrous Na2S04 and concentrated under reduced pressure. The crude product was purified by column chromatography using 5percent EtOAc/hexane to afford compound DA (3.5 g, 40.6 percent) as an off white solid LC-MS: m/z 167.01 [M+H]+.
Reference: [1] Patent: CN105384707, 2016, A, . Location in patent: Paragraph 0003; 0026
[2] Patent: WO2018/165520, 2018, A1, . Location in patent: Page/Page column 159
[3] Recueil des Travaux Chimiques des Pays-Bas, 1949, vol. 68, p. 781,785
[4] Archiv der Pharmazie, 1963, vol. 296, p. 324 - 336
[5] Patent: CN104974053, 2017, B, . Location in patent: Paragraph 0062; 0063
[6] Patent: CN108358871, 2018, A, . Location in patent: Paragraph 0009; 0093-0095
  • 3
  • [ 3874-54-2 ]
  • [ 582-83-2 ]
YieldReaction ConditionsOperation in experiment
55% With triethylamine In water; N,N-dimethyl-formamide EXAMPLE 10
Preparation of 4-[N-IDDC (+-)]-4'-fluorobutyrophenone
A solution of 88 mg (0.398 mmol) of IDDC (+-), 142 mg (0.707 mmol) of 4-chloro-4'-fluorobutyrophenone and 100 mg (0.99 mmol) of Et3N in 4 mL of DMF was heated at 75° C. for 48 h.
It was cooled to room temperature and added into 10 mL of water and the mixture was extracted by CHCl3 (2*6 mL).
The extract was washed by water (2*5 mL), dried and evaporated to leave liquid, which was treated with 2 mL of water.
The oily precipitate was separated by preparative TLC (ethyl acetate:hexane=25:30, Rf=0.72-0.58) to give 85 mg (55percent) of almost colorless oil. 1H NMR (CDCl3), 1.94 (m, 2), 2.6 (m, 1), 2.7 (m, 1), 2.88-3.02 (m, 4), 3.40-3.62 (m, 2), 3.81 (d, 1), 3.975 (t, 1), 6.96-7.20 (m, 10), 7.90 (m, 2).
Reference: [1] Patent: US6218404, 2001, B1,
  • 4
  • [ 123-73-9 ]
  • [ 1765-93-1 ]
  • [ 582-83-2 ]
Reference: [1] Organic and Biomolecular Chemistry, 2018, vol. 16, # 40, p. 7470 - 7476
  • 5
  • [ 64-18-6 ]
  • [ 352-34-1 ]
  • [ 106-94-5 ]
  • [ 582-83-2 ]
Reference: [1] Advanced Synthesis and Catalysis, 2018, vol. 360, # 21, p. 4153 - 4160
  • 6
  • [ 680-31-9 ]
  • [ 582-83-2 ]
Reference: [1] Journal of the American Chemical Society, 1994, vol. 116, # 9, p. 4087 - 4088
  • 7
  • [ 680-31-9 ]
  • [ 582-83-2 ]
Reference: [1] Journal of the American Chemical Society, 1994, vol. 116, # 9, p. 4087 - 4088
  • 8
  • [ 582-83-2 ]
  • [ 3132-92-1 ]
Reference: [1] Bulletin de la Societe Chimique de France, 1965, p. 1308 - 1315
  • 9
  • [ 582-83-2 ]
  • [ 589-06-0 ]
Reference: [1] Bulletin de la Societe Chimique de France, 1965, p. 1308 - 1315
  • 10
  • [ 582-83-2 ]
  • [ 119313-12-1 ]
Reference: [1] Patent: CN105384707, 2016, A,
[2] Patent: CN108358871, 2018, A,
Recommend Products
Same Skeleton Products
Historical Records

Related Functional Groups of
[ 582-83-2 ]

Fluorinated Building Blocks

Chemical Structure| 2840-44-0

[ 2840-44-0 ]

7-Fluoro-3,4-dihydronaphthalen-1(2H)-one

Similarity: 0.98

Chemical Structure| 456-03-1

[ 456-03-1 ]

1-(4-Fluorophenyl)propan-1-one

Similarity: 0.97

Chemical Structure| 703-67-3

[ 703-67-3 ]

6-Fluoro-1-tetralone

Similarity: 0.95

Chemical Structure| 1481-32-9

[ 1481-32-9 ]

6-Fluoro-1-indanone

Similarity: 0.95

Chemical Structure| 700-84-5

[ 700-84-5 ]

5-Fluoro-2,3-dihydro-1H-inden-1-one

Similarity: 0.95

Aryls

Chemical Structure| 2840-44-0

[ 2840-44-0 ]

7-Fluoro-3,4-dihydronaphthalen-1(2H)-one

Similarity: 0.98

Chemical Structure| 456-03-1

[ 456-03-1 ]

1-(4-Fluorophenyl)propan-1-one

Similarity: 0.97

Chemical Structure| 703-67-3

[ 703-67-3 ]

6-Fluoro-1-tetralone

Similarity: 0.95

Chemical Structure| 1481-32-9

[ 1481-32-9 ]

6-Fluoro-1-indanone

Similarity: 0.95

Chemical Structure| 700-84-5

[ 700-84-5 ]

5-Fluoro-2,3-dihydro-1H-inden-1-one

Similarity: 0.95

Ketones

Chemical Structure| 2840-44-0

[ 2840-44-0 ]

7-Fluoro-3,4-dihydronaphthalen-1(2H)-one

Similarity: 0.98

Chemical Structure| 456-03-1

[ 456-03-1 ]

1-(4-Fluorophenyl)propan-1-one

Similarity: 0.97

Chemical Structure| 703-67-3

[ 703-67-3 ]

6-Fluoro-1-tetralone

Similarity: 0.95

Chemical Structure| 1481-32-9

[ 1481-32-9 ]

6-Fluoro-1-indanone

Similarity: 0.95

Chemical Structure| 700-84-5

[ 700-84-5 ]

5-Fluoro-2,3-dihydro-1H-inden-1-one

Similarity: 0.95