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[ CAS No. 106877-29-6 ] {[proInfo.proName]}

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Chemical Structure| 106877-29-6
Chemical Structure| 106877-29-6
Structure of 106877-29-6 * Storage: {[proInfo.prStorage]}
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Product Details of [ 106877-29-6 ]

CAS No. :106877-29-6 MDL No. :MFCD04972928
Formula : C8H8F3N Boiling Point : -
Linear Structure Formula :- InChI Key :HYQKJEMNTMFLJA-UHFFFAOYSA-N
M.W :175.15 Pubchem ID :20148822
Synonyms :

Calculated chemistry of [ 106877-29-6 ]

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.25
Num. rotatable bonds : 1
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 40.81
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) : -5.7 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.78
Log Po/w (XLOGP3) : 2.35
Log Po/w (WLOGP) : 3.76
Log Po/w (MLOGP) : 2.88
Log Po/w (SILICOS-IT) : 2.57
Consensus Log Po/w : 2.67

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.71
Solubility : 0.341 mg/ml ; 0.00195 mol/l
Class : Soluble
Log S (Ali) : -2.54
Solubility : 0.51 mg/ml ; 0.00291 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.31
Solubility : 0.0862 mg/ml ; 0.000492 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.16

Safety of [ 106877-29-6 ]

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

Application In Synthesis of [ 106877-29-6 ]

* 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 [ 106877-29-6 ]
  • Downstream synthetic route of [ 106877-29-6 ]

[ 106877-29-6 ] Synthesis Path-Upstream   1~2

  • 1
  • [ 154057-13-3 ]
  • [ 106877-29-6 ]
YieldReaction ConditionsOperation in experiment
80% With palladium 10% on activated carbon; hydrogen In methanol for 4 h; Step 1:
5-methyl-2-(trifluoromethyl) aniline
Pd/C (0.2g, 10percentcontent) was added to 4-methyl-2-nitro-1-trifluoromethylbenzene (1g, 4.8mmol) in methanol (30mL) in a 100mL reaction flask.
The reaction mixture was stirred for 4 hours under hydrogen atmosphereofl atmospheric pressure at 25°C.
After completion of the reaction, the reaction solution was filtered and concentrated and the residue was separated and purified by column chromatography (ethyl acetate/petroleum ether=1:10) to obtain the title compound (0.68g, 80percent).
(MS: [M+1] 176.2)
Reference: [1] Patent: EP3150592, 2017, A1, . Location in patent: Paragraph 0133; 0134; 0135
[2] Bioorganic and Medicinal Chemistry Letters, 2015, vol. 25, # 17, p. 3738 - 3743
  • 2
  • [ 75-63-8 ]
  • [ 108-44-1 ]
  • [ 106877-31-0 ]
  • [ 106877-29-6 ]
  • [ 106877-30-9 ]
Reference: [1] Journal of the Chemical Society, Perkin Transactions 1: Organic and Bio-Organic Chemistry (1972-1999), 1990, # 8, p. 2293 - 2299
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