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[ CAS No. 89976-12-5 ] {[proInfo.proName]}

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Chemical Structure| 89976-12-5
Chemical Structure| 89976-12-5
Structure of 89976-12-5 * Storage: {[proInfo.prStorage]}
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Product Details of [ 89976-12-5 ]

CAS No. :89976-12-5 MDL No. :MFCD01631684
Formula : C8H6F3NO2 Boiling Point : -
Linear Structure Formula :- InChI Key :SVQCVQCIZWSPPX-UHFFFAOYSA-N
M.W : 205.13 Pubchem ID :2775447
Synonyms :

Calculated chemistry of [ 89976-12-5 ]

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.25
Num. rotatable bonds : 2
Num. H-bond acceptors : 5.0
Num. H-bond donors : 0.0
Molar Refractivity : 45.23
TPSA : 45.82 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.12 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.76
Log Po/w (XLOGP3) : 3.43
Log Po/w (WLOGP) : 4.07
Log Po/w (MLOGP) : 2.27
Log Po/w (SILICOS-IT) : 1.17
Consensus Log Po/w : 2.54

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.46
Solubility : 0.0715 mg/ml ; 0.000348 mol/l
Class : Soluble
Log S (Ali) : -4.07
Solubility : 0.0174 mg/ml ; 0.0000846 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -3.06
Solubility : 0.179 mg/ml ; 0.000875 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.86

Safety of [ 89976-12-5 ]

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

Application In Synthesis of [ 89976-12-5 ]

* 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 [ 89976-12-5 ]
  • Downstream synthetic route of [ 89976-12-5 ]

[ 89976-12-5 ] Synthesis Path-Upstream   1~15

  • 1
  • [ 89976-12-5 ]
  • [ 320-37-6 ]
Reference: [1] J. Gen. Chem. USSR (Engl. Transl.), 1963, vol. 33, p. 2957 - 2960[2] Zhurnal Obshchei Khimii, 1963, vol. 33, # 9, p. 3031 - 3035
  • 2
  • [ 13630-19-8 ]
  • [ 89976-12-5 ]
YieldReaction ConditionsOperation in experiment
97% at 10℃; for 2 h; Synthesis of 4-nitro-2-trifluoromethyl toluene:Into a 250 ml four-necked flask, 50 g of 2-trifluoromethylbenzene and 250 g of 98percent sulfuric acid were charged and stirred to cool down to 10 ° C. 50 g of 65percent nitric acid was added dropwise over about 2 hours,To the reaction of raw materials completely, stop the reaction. The reaction solution was poured into 200 grams of crushed ice,Add 150 ml of dichloromethane, layer,The aqueous phase was extracted once more with 100 ml of dichloromethane, the organic phases were combined,And successively washed with 80 ml of saturated sodium bicarbonate and 50 ml of water,Concentration to dryness gave 62 g of a light yellow oil, yield: 97percent. Without further purification of the next reaction.
Reference: [1] Patent: CN106316864, 2017, A, . Location in patent: Paragraph 0049; 0050; 0056; 0057; 0063; 0064
  • 3
  • [ 7745-93-9 ]
  • [ 2923-18-4 ]
  • [ 89976-12-5 ]
Reference: [1] Patent: EP1840122, 2007, A1, . Location in patent: Page/Page column 12-13
  • 4
  • [ 367-67-9 ]
  • [ 89976-12-5 ]
Reference: [1] Journal of Organic Chemistry, 2003, vol. 68, # 14, p. 5534 - 5539
  • 5
  • [ 823-96-1 ]
  • [ 777-37-7 ]
  • [ 89976-12-5 ]
Reference: [1] Tetrahedron Letters, 2000, vol. 41, # 32, p. 6237 - 6240
  • 6
  • [ 823-96-1 ]
  • [ 367-67-9 ]
  • [ 89976-12-5 ]
Reference: [1] Tetrahedron Letters, 2000, vol. 41, # 32, p. 6237 - 6240
  • 7
  • [ 3274-12-2 ]
  • [ 89976-12-5 ]
Reference: [1] J. Gen. Chem. USSR (Engl. Transl.), 1963, vol. 33, p. 2957 - 2960[2] Zhurnal Obshchei Khimii, 1963, vol. 33, # 9, p. 3031 - 3035
  • 8
  • [ 13630-22-3 ]
  • [ 89976-12-5 ]
Reference: [1] J. Gen. Chem. USSR (Engl. Transl.), 1963, vol. 33, p. 2957 - 2960[2] Zhurnal Obshchei Khimii, 1963, vol. 33, # 9, p. 3031 - 3035
  • 9
  • [ 13630-15-4 ]
  • [ 89976-12-5 ]
Reference: [1] J. Gen. Chem. USSR (Engl. Transl.), 1963, vol. 33, p. 2957 - 2960[2] Zhurnal Obshchei Khimii, 1963, vol. 33, # 9, p. 3031 - 3035
  • 10
  • [ 18018-35-4 ]
  • [ 89976-12-5 ]
Reference: [1] J. Gen. Chem. USSR (Engl. Transl.), 1963, vol. 33, p. 2957 - 2960[2] Zhurnal Obshchei Khimii, 1963, vol. 33, # 9, p. 3031 - 3035
  • 11
  • [ 1813-24-7 ]
  • [ 89976-12-5 ]
Reference: [1] J. Gen. Chem. USSR (Engl. Transl.), 1963, vol. 33, p. 2957 - 2960[2] Zhurnal Obshchei Khimii, 1963, vol. 33, # 9, p. 3031 - 3035
  • 12
  • [ 89976-12-5 ]
  • [ 630125-91-6 ]
Reference: [1] Patent: WO2013/100632, 2013, A1,
[2] Patent: US2014/371219, 2014, A1,
[3] Patent: WO2014/206343, 2014, A1,
[4] Patent: EP2876107, 2015, A1,
[5] Patent: US2015/191450, 2015, A1,
[6] ChemMedChem, 2016, p. 1587 - 1595
[7] Patent: WO2006/124462, 2006, A2,
  • 13
  • [ 89976-12-5 ]
  • [ 694499-26-8 ]
Reference: [1] Journal of the American Chemical Society, 2013, vol. 135, # 5, p. 1669 - 1672
[2] Patent: WO2013/162727, 2013, A1,
[3] Patent: US2014/31354, 2014, A1,
[4] Patent: WO2015/106292, 2015, A1,
[5] Bioorganic Chemistry, 2016, vol. 68, p. 112 - 123
[6] European Journal of Medicinal Chemistry, 2017, vol. 130, p. 86 - 106
[7] Patent: CN106749278, 2017, A,
[8] Journal of Medicinal Chemistry, 2017, vol. 60, # 21, p. 8801 - 8815
[9] Patent: US2017/305920, 2017, A1,
[10] Patent: WO2018/102751, 2018, A1,
  • 14
  • [ 89976-12-5 ]
  • [ 1421227-52-2 ]
Reference: [1] Journal of the American Chemical Society, 2013, vol. 135, # 5, p. 1669 - 1672
  • 15
  • [ 89976-12-5 ]
  • [ 1421227-53-3 ]
Reference: [1] Journal of the American Chemical Society, 2013, vol. 135, # 5, p. 1669 - 1672
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