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[ CAS No. 452-79-9 ] {[proInfo.proName]}

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Chemical Structure| 452-79-9
Chemical Structure| 452-79-9
Structure of 452-79-9 * Storage: {[proInfo.prStorage]}

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Product Details of [ 452-79-9 ]

CAS No. :452-79-9 MDL No. :MFCD00143162
Formula : C7H6FI Boiling Point : No data available
Linear Structure Formula :- InChI Key :XVHYSMVSLDIUCM-UHFFFAOYSA-N
M.W : 236.03 Pubchem ID :2774524
Synonyms :

Calculated chemistry of [ 452-79-9 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 9
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.14
Num. rotatable bonds : 0
Num. H-bond acceptors : 1.0
Num. H-bond donors : 0.0
Molar Refractivity : 44.08
TPSA : 0.0 ?2

Pharmacokinetics

GI absorption : Low
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) : -5.58 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.29
Log Po/w (XLOGP3) : 3.04
Log Po/w (WLOGP) : 3.16
Log Po/w (MLOGP) : 3.95
Log Po/w (SILICOS-IT) : 3.69
Consensus Log Po/w : 3.23

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.71
Solubility : 0.0458 mg/ml ; 0.000194 mol/l
Class : Soluble
Log S (Ali) : -2.71
Solubility : 0.465 mg/ml ; 0.00197 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.02
Solubility : 0.0225 mg/ml ; 0.0000953 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.86

Safety of [ 452-79-9 ]

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

Application In Synthesis of [ 452-79-9 ]

* 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.

  • Downstream synthetic route of [ 452-79-9 ]

[ 452-79-9 ] Synthesis Path-Downstream   1~10

  • 1
  • [ 452-79-9 ]
  • [ 581101-42-0 ]
  • 2
  • [ 452-79-9 ]
  • [ 581101-44-2 ]
  • 3
  • [ 452-79-9 ]
  • [ 581101-45-3 ]
  • 4
  • [ 452-79-9 ]
  • (R)-3,3,3-Trifluoro-N-[(S)-2-(2-fluoro-4-methyl-phenyl)-1-hydroxymethyl-ethyl]-2-methoxy-2-phenyl-propionamide [ No CAS ]
  • 5
  • [ 452-79-9 ]
  • (R)-3,3,3-Trifluoro-2-methoxy-2-phenyl-propionic acid (S)-2-acetylamino-3-(2-fluoro-4-methyl-phenyl)-propyl ester [ No CAS ]
  • 6
  • [ 452-79-9 ]
  • 7-(2-Fluoro-4-methyl-phenyl)-7-phenyl-bicyclo[2.2.1]heptane [ No CAS ]
  • 7
  • [ 452-79-9 ]
  • 7-(2-fluoro-4-methylphenyl)-7-(4-methoxyphenyl)norbornane [ No CAS ]
  • 9
  • (5R)-2-(trans-4-hydroxycyclohexyl)-2,7-diaza-spiro[4.5]decan-1-one [ No CAS ]
  • [ 452-79-9 ]
  • (5R)-7-(2-fluoro-4-methylphenyl)-2-(trans-4-hydroxycyclohexyl)-2,7-diaza-spiro[4.5]decan-1-one [ No CAS ]
YieldReaction ConditionsOperation in experiment
With 18-crown-6 ether; johnphos; sodium t-butanolate;tris-(dibenzylideneacetone)dipalladium(0); In tert-butyl alcohol; at 20℃; Example 180 (5R)-7-(2-Fluoro-4-methylphenyl)-2-(trans-4-hydroxycyclohexyl)-2,7-diazaspiro[4.5]decan-l- one H A mixture of (5R)-2-(fralphar°-4-hydroxycyclohexyl)-2,7-diazaspiro[4.5]decan-l-one (20 mg, 0.00007 mol, this compound was prepared by using procedures analogous to those described in example 1, steps 1-5), 4-methyl-2-fluoro-l-iodobenzene (21 mg, 0.00009 mol), sodium tert-bvAoxide (9.98 mg, 0.000104 mol), 1,4,7,10,13,16-hexaoxacyclooctadecane (27.4 mg, 0.000104 mol) , 2-(di- tert-butylphosphino)biphenyl (0.8 mg, 0.000003 mol) , tris(diben2ylideneacetone)dipalladium(0) (1 mg, 0.000001 mol), in tert-butyl alcohol (1.0 mL, 0.010 mol) was stirred at rt for 18. The crude product was purified by prep-HPLC to afford the desired product. . LC-MS: 361.1 (MfH)+.
  • 10
  • [ 475058-41-4 ]
  • [ 452-79-9 ]
  • 1-(2-fluoro-4-methylphenyl)piperidin-3-ol [ No CAS ]
YieldReaction ConditionsOperation in experiment
69% With potassium phosphate;copper(l) iodide; In ethylene glycol; butan-1-ol; at 100℃; A mixture of (3S)-piperidin-3-ol hydrochloride (0.50 g, 0.0036 mol), 2-fluoro-l-iodo-4- methylbenzene (1.03 g, 0.00436 mol), copper(I) iodide (140 mg, 0.00073 mol), potassium phosphate (3.08 g, 0.0145 mol), and 1,2-ethanediol (0.810 mL, 0.0145 mol) in 1-butanol (7.28 mL, 0.0796 mol) <n="54"/>was heated at 100 0C under nitrogen for 2 nights. The reaction mixture was treated with water, and then extracted with EtOAc. The organic layers were combined, washed with brine, dried and evaporated to dryness. The residue was used directly in next step (519 mg, 69%). LCMS (M+H):210.2.
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