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[ CAS No. 64372-62-9 ] {[proInfo.proName]}

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Chemical Structure| 64372-62-9
Chemical Structure| 64372-62-9
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Product Details of [ 64372-62-9 ]

CAS No. :64372-62-9 MDL No. :MFCD01631469
Formula : C8H6ClF3O Boiling Point : -
Linear Structure Formula :- InChI Key :VEKMDPQNERMQMO-UHFFFAOYSA-N
M.W : 210.58 Pubchem ID :2778110
Synonyms :

Calculated chemistry of [ 64372-62-9 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.25
Num. rotatable bonds : 2
Num. H-bond acceptors : 4.0
Num. H-bond donors : 1.0
Molar Refractivity : 42.58
TPSA : 20.23 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) : -5.77 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.04
Log Po/w (XLOGP3) : 2.55
Log Po/w (WLOGP) : 3.85
Log Po/w (MLOGP) : 3.17
Log Po/w (SILICOS-IT) : 3.34
Consensus Log Po/w : 2.99

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.96
Solubility : 0.23 mg/ml ; 0.00109 mol/l
Class : Soluble
Log S (Ali) : -2.62
Solubility : 0.503 mg/ml ; 0.00239 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.74
Solubility : 0.0387 mg/ml ; 0.000184 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.67

Safety of [ 64372-62-9 ]

Signal Word:Warning Class:
Precautionary Statements:P280-P305+P351+P338 UN#:
Hazard Statements:H317-H319 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 64372-62-9 ]

* 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 [ 64372-62-9 ]
  • Downstream synthetic route of [ 64372-62-9 ]

[ 64372-62-9 ] Synthesis Path-Upstream   1~6

  • 1
  • [ 64372-62-9 ]
  • [ 82386-89-8 ]
YieldReaction ConditionsOperation in experiment
88% With 2,2,6,6-Tetramethyl-1-piperidinyloxy free radical; copper diacetate In water; acetonitrile at 20℃; for 6 h; Green chemistry General procedure: A mixture of alcohol (5.0 mmol), Cu(OAc)2 (9.1 mg, 0.05 mmol), and TEMPO (7.8 mg, 0.05 mmol) in CH3CN/H2O (5/10 mL) was stirred at room temperature for specified time. After completion of the reaction (monitored by TLC, eluents: petroleum ether/ethyl acetate = 4/1), dichloromethane (10 mL) was added to the resulting mixture. The dichloromethane phase was separated, and the aqueous phase was further extracted with dichloromethane (10 mL × 2). The combined organic layers were dried over anhydrous sodium sulfate and concentrated to give a residue, which was purified by column chromatography (eluents: petroleum ether/ethyl acetate = 10/1) to provide the desired product.
Reference: [1] Tetrahedron Letters, 2014, vol. 55, # 10, p. 1677 - 1681
[2] Collection of Czechoslovak Chemical Communications, 1982, vol. 47, # 3, p. 967 - 983
[3] Collection of Czechoslovak Chemical Communications, 1982, vol. 47, # 3, p. 967 - 983
[4] Collection of Czechoslovak Chemical Communications, 1982, vol. 47, # 3, p. 967 - 983
  • 2
  • [ 82386-89-8 ]
  • [ 64372-62-9 ]
Reference: [1] Collection of Czechoslovak Chemical Communications, 1982, vol. 47, # 3, p. 967 - 983
  • 3
  • [ 657-06-7 ]
  • [ 64372-62-9 ]
Reference: [1] European Journal of Medicinal Chemistry, 1977, vol. 12, p. 289 - 295
  • 4
  • [ 121-50-6 ]
  • [ 64372-62-9 ]
Reference: [1] Collection of Czechoslovak Chemical Communications, 1982, vol. 47, # 3, p. 967 - 983
  • 5
  • [ 98-56-6 ]
  • [ 64372-62-9 ]
Reference: [1] Patent: CN103570499, 2016, B,
  • 6
  • [ 22902-87-0 ]
  • [ 64372-62-9 ]
Reference: [1] Collection of Czechoslovak Chemical Communications, 1982, vol. 47, # 3, p. 967 - 983
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