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[ CAS No. 1481-32-9 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 1481-32-9
Chemical Structure| 1481-32-9
Chemical Structure| 1481-32-9
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Product Details of [ 1481-32-9 ]

CAS No. :1481-32-9 MDL No. :MFCD01318147
Formula : C9H7FO Boiling Point : -
Linear Structure Formula :- InChI Key :LVUUCFIQQHEFEJ-UHFFFAOYSA-N
M.W : 150.15 Pubchem ID :1519464
Synonyms :

Calculated chemistry of [ 1481-32-9 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.22
Num. rotatable bonds : 0
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 39.45
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) : -5.96 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.78
Log Po/w (XLOGP3) : 1.77
Log Po/w (WLOGP) : 2.37
Log Po/w (MLOGP) : 2.13
Log Po/w (SILICOS-IT) : 3.18
Consensus Log Po/w : 2.25

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.29
Solubility : 0.771 mg/ml ; 0.00513 mol/l
Class : Soluble
Log S (Ali) : -1.75
Solubility : 2.69 mg/ml ; 0.0179 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -3.38
Solubility : 0.0632 mg/ml ; 0.000421 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.56

Safety of [ 1481-32-9 ]

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 [ 1481-32-9 ]

* 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 [ 1481-32-9 ]
  • Downstream synthetic route of [ 1481-32-9 ]

[ 1481-32-9 ] Synthesis Path-Upstream   1~11

  • 1
  • [ 772-70-3 ]
  • [ 1481-32-9 ]
YieldReaction ConditionsOperation in experiment
85% With aluminum (III) chloride In 1,2-dichloro-ethane at 0 - 70℃; for 3.5 h; AlCl3 (27.8 g, 208 mmol) was suspended in 200 ml 1,2-dichloroethane. The mixture was cooled under a nitrogen atmosphere to 0-5° C. and a solution of the acid chloride (27.75 g, 148.8 mmol) in 140 ml 1,2-dichloroethane was added dropwise in 1 h. The cooling bath was removed and after stirring for 30 min., stirring was continued for 2 hours at 70° C. After cooling to room temperature the reaction mixture was poured into a mixture of ice and 330 ml concentrated HCl (36-38percent). The aqueous layer was extracted with CH2Cl2 and the resulting organic layer was washed with H2O (2.x.), 5percent NaHCO3 and brine. The organic layer was dried (MgSO4). The drying agent was removed by filtration and the solvent by evaporation under reduced pressure to give 19.02 g (85percent).
Reference: [1] Patent: US2006/122189, 2006, A1, . Location in patent: Page/Page column 27
[2] Bulletin de la Societe Chimique de France, 1973, p. 3092 - 3095
[3] Journal of Medicinal Chemistry, 2003, vol. 46, # 3, p. 399 - 408
[4] European Journal of Organic Chemistry, 2007, # 18, p. 2987 - 2994
[5] Patent: US5872118, 1999, A,
[6] Patent: US6124284, 2000, A,
[7] Patent: US5719186, 1998, A,
  • 2
  • [ 459-31-4 ]
  • [ 1481-32-9 ]
YieldReaction ConditionsOperation in experiment
46% at 50 - 90℃; for 2 h; 3-(4-Fluoro-phenyl)-propionic acid (5 g, 29.7 mmol; Compound E in FIG. 7) was added to polyphosphoric acid (PPA; 65.4 g, 0.654 mol) at 50° C. The viscous mixture was heated at 90° C. for 2 hours. The syrup was poured into ice water and stirred for 30 minutes. The aqueous mixture was extracted with ether (3.x.50 mL) and the combined organics were washed with H2O (2.x.50 mL) and NaHCO3 until neutralized. The resulting organic phase was washed with H2O (50 mL), dried (MgSO4), filtered, and concentrated in vacuo. Purification using flash chromatography (7:1 hexane/ethyl acetate (EtOAc)) afforded the indanone (Compound F in FIG. 7) as a yellow solid (2.06 g, 46percent). 1H NMR (CDCl3) δ 7.45 (ddd, J=0.5, 4.5, 8.4 Hz, 1H), 7.39 (ddd, J=0.3, 2.6, 7.8 Hz, 1H), 7.30 (td, J=2.6, 8.6 Hz, 1H), 3.12 (t, J=5.7 Hz, 2H), 2.75 (m, 2H); ESI-CID 151 (M-H+).
Reference: [1] Tetrahedron Letters, 2004, vol. 45, # 8, p. 1741 - 1745
[2] Patent: US2005/250839, 2005, A1, . Location in patent: Page/Page column 36-37; figure 7
[3] Indian Journal of Chemistry - Section B Organic and Medicinal Chemistry, 1999, vol. 38, # 4, p. 407 - 412
[4] European Journal of Organic Chemistry, 2007, # 18, p. 2987 - 2994
[5] Journal of Medicinal Chemistry, 2003, vol. 46, # 3, p. 399 - 408
[6] Bulletin de la Societe Chimique de France, 1973, p. 3092 - 3095
[7] Patent: US4409017, 1983, A,
[8] Medicinal Chemistry Research, 2014, vol. 23, # 3, p. 1340 - 1349
  • 3
  • [ 1228180-96-8 ]
  • [ 1481-32-9 ]
Reference: [1] Chemical Communications, 2011, vol. 47, # 23, p. 6635 - 6637
  • 4
  • [ 347-93-3 ]
  • [ 1481-32-9 ]
Reference: [1] Journal of Medicinal Chemistry, 1986, vol. 29, # 11, p. 2142 - 2148
  • 5
  • [ 459-32-5 ]
  • [ 1481-32-9 ]
Reference: [1] Bulletin de la Societe Chimique de France, 1973, p. 3092 - 3095
[2] Medicinal Chemistry Research, 2014, vol. 23, # 3, p. 1340 - 1349
  • 6
  • [ 459-57-4 ]
  • [ 1481-32-9 ]
Reference: [1] Bulletin de la Societe Chimique de France, 1973, p. 3092 - 3095
  • 7
  • [ 94569-84-3 ]
  • [ 1481-32-9 ]
Reference: [1] Chemical Communications, 2011, vol. 47, # 23, p. 6635 - 6637
  • 8
  • [ 100891-10-9 ]
  • [ 1481-32-9 ]
Reference: [1] Chemical Communications, 2013, vol. 49, # 33, p. 3470 - 3472
  • 9
  • [ 2928-14-5 ]
  • [ 1481-32-9 ]
Reference: [1] Chemical Communications, 2013, vol. 49, # 33, p. 3470 - 3472
  • 10
  • [ 405-99-2 ]
  • [ 1481-32-9 ]
Reference: [1] Angewandte Chemie - International Edition, 2015, vol. 54, # 43, p. 12683 - 12686[2] Angew. Chem., 2015, vol. 127, # 43, p. 12874 - 12877,4
  • 11
  • [ 1481-32-9 ]
  • [ 52031-15-9 ]
Reference: [1] Bulletin de la Societe Chimique de France, 1973, p. 3092 - 3095
[2] Journal of Medicinal Chemistry, 2016, vol. 59, # 19, p. 8812 - 8829
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