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[ CAS No. 74702-89-9 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 74702-89-9
Chemical Structure| 74702-89-9
Chemical Structure| 74702-89-9
Structure of 74702-89-9 * Storage: {[proInfo.prStorage]}
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Product Details of [ 74702-89-9 ]

CAS No. :74702-89-9 MDL No. :MFCD11584348
Formula : C9H12FN Boiling Point : -
Linear Structure Formula :- InChI Key :UVDZXNRATDMYMW-UHFFFAOYSA-N
M.W : 153.20 Pubchem ID :19425192
Synonyms :

Calculated chemistry of [ 74702-89-9 ]

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.33
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 43.57
TPSA : 26.02 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) : -5.94 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.13
Log Po/w (XLOGP3) : 1.83
Log Po/w (WLOGP) : 2.33
Log Po/w (MLOGP) : 2.61
Log Po/w (SILICOS-IT) : 2.19
Consensus Log Po/w : 2.22

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.28
Solubility : 0.803 mg/ml ; 0.00524 mol/l
Class : Soluble
Log S (Ali) : -2.0
Solubility : 1.54 mg/ml ; 0.0101 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -3.12
Solubility : 0.115 mg/ml ; 0.000752 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.13

Safety of [ 74702-89-9 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P280-P305+P351+P338-P310 UN#:N/A
Hazard Statements:H302-H315-H319-H332-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 74702-89-9 ]

* 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 [ 74702-89-9 ]

[ 74702-89-9 ] Synthesis Path-Downstream   1~9

  • 1
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  • [ 1422208-53-4 ]
  • 2
  • [ 74702-89-9 ]
  • [ 1422207-59-7 ]
  • 3
  • [ 74702-89-9 ]
  • [ 98760-08-8 ]
  • [ 1422208-38-5 ]
YieldReaction ConditionsOperation in experiment
General procedure: To a toluene solution (6 mL) of 2-(2-fluorophenyl)propane-2-ol (925 mg) while stirring, trimethylsilyl azide (830 mg) and boron trifluoride-diethyl ether complex (1021 mg) were sequentially dropped, and stirred for 15 minutes at room temperature. After disappearance of starting materials was verified, a saturated aqueous solution of sodium hydrogen carbonate (50 mL) was added to the reaction solution, and the product was extracted with ethyl acetate (40 mL). The organic layer was dried with anhydrous sodium sulfate, filtered and concentrated under reduced pressure. The obtained residue was dissolved in THF (15 mL), the solution was gradually dropped into a THF suspension (15 mL) of lithium aluminium hydride (228 mg) at room temperature. After stirring for 2 hours, to the reaction solution, water (230 muL), a 2 mol/L sodium hydroxide aqueous solution (230 muL), and water (690 muL) were gradually and sequentially dropped to the reaction solution. After being filtered with Celite, the mixture was concentrated under reduced pressure. The obtained residue was purified with silica gel column chromatography (chloroform/methanol=92/8 to 85/15) to give 2-(2-fluorophenyl)propane-2-amine (410 mg) as an oil. 1H NMR (300 MHz, CDCl3) delta 1.55 (s, 6H), 6.99-7.12 (m, 2H), 7.18-7.27 (m, 1H), 7.41-7.46 (m, 1H)
  • 5
  • [ 74702-89-9 ]
  • [ 98-88-4 ]
  • N-(2-(3-fluorophenyl)propan-2-yl)benzamide [ No CAS ]
  • 8
  • 1-(2-azidopropan-2-yl)-3-fluorobenzene [ No CAS ]
  • [ 74702-89-9 ]
  • 9
  • [ 74702-89-9 ]
  • 6-fluoro-4,4-dimethyl-2-phenyl-4H-benzo[e][1,3]oxazine [ No CAS ]
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