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[ CAS No. 119083-00-0 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 119083-00-0
Chemical Structure| 119083-00-0
Chemical Structure| 119083-00-0
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Product Details of [ 119083-00-0 ]

CAS No. :119083-00-0 MDL No. :MFCD04110182
Formula : C6H5F3N2O2 Boiling Point : -
Linear Structure Formula :- InChI Key :VAKOSNKAXYJZRG-UHFFFAOYSA-N
M.W : 194.11 Pubchem ID :2807771
Synonyms :

Calculated chemistry of [ 119083-00-0 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 5
Fraction Csp3 : 0.33
Num. rotatable bonds : 2
Num. H-bond acceptors : 6.0
Num. H-bond donors : 1.0
Molar Refractivity : 35.45
TPSA : 55.12 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -7.0 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.99
Log Po/w (XLOGP3) : 0.68
Log Po/w (WLOGP) : 2.29
Log Po/w (MLOGP) : 0.77
Log Po/w (SILICOS-IT) : 0.82
Consensus Log Po/w : 1.11

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.56

Water Solubility

Log S (ESOL) : -1.62
Solubility : 4.61 mg/ml ; 0.0237 mol/l
Class : Very soluble
Log S (Ali) : -1.41
Solubility : 7.48 mg/ml ; 0.0385 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.06
Solubility : 16.9 mg/ml ; 0.0869 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.6

Safety of [ 119083-00-0 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 119083-00-0 ]

* 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 [ 119083-00-0 ]
  • Downstream synthetic route of [ 119083-00-0 ]

[ 119083-00-0 ] Synthesis Path-Upstream   1~7

  • 1
  • [ 231285-86-2 ]
  • [ 111493-74-4 ]
  • [ 113100-53-1 ]
  • [ 119083-00-0 ]
Reference: [1] Patent: JP5830957, 2015, B2, . Location in patent: Paragraph 0041
  • 2
  • [ 231285-86-2 ]
  • [ 119083-00-0 ]
YieldReaction ConditionsOperation in experiment
94% With water; lithium hydroxide In tetrahydrofuran at 0 - 20℃; [00618] Intermediate 65b: I -methyl-5-(trifluoromethyl)pyrazole-4-carboxylic acid[00619] To a solution of ethyl 1 -methyl-5-(trifluoromethyl)pyrazole-4-carboxylate (2.91 g, 13.Ogmmol) in THF (52mL) at 0 °Cwas added a solution of lithium hydroxide (627mg, 26.l8mmol) in water (26mL) and the mixture was stirred at room temperature overnight. The mixture was thenacidified to pH 1-2 with 1M HCI and extracted with EtOAc (4 x 5OmL). The combined organic layers were washed with brine (5OmL), dried over Na2SO4, filtered and concentrated in vacuo to give 1- methyl-5-(trifluoromethyl)pyrazole-4-carboxylic acid (2.39g, 12.33mmol, 94percent yield) as an off-white solid.1H NMR (CDCI3, 400MHz) O/ppm: 8.02 (1H, 5), 4.13 (3H, q, J= 2.0Hz) exchangeable proton notseen. 19F NMR (CDCI3, 400MHz) O/ppm: -57.2.MS Method 2: RT: 1.16 mi mlz 193.0 [M-H]
Reference: [1] Patent: WO2016/51193, 2016, A1, . Location in patent: Paragraph 00615; 00618; 00619
  • 3
  • [ 124-38-9 ]
  • [ 497832-98-1 ]
  • [ 119083-00-0 ]
Reference: [1] European Journal of Organic Chemistry, 2002, # 17, p. 2913 - 2920
  • 4
  • [ 231285-86-2 ]
  • [ 111493-74-4 ]
  • [ 113100-53-1 ]
  • [ 119083-00-0 ]
Reference: [1] Patent: JP5830957, 2015, B2, . Location in patent: Paragraph 0041
  • 5
  • [ 124-38-9 ]
  • [ 153085-15-5 ]
  • [ 481065-92-3 ]
  • [ 119083-00-0 ]
Reference: [1] European Journal of Organic Chemistry, 2002, # 17, p. 2913 - 2920
  • 6
  • [ 153085-15-5 ]
  • [ 119083-00-0 ]
Reference: [1] European Journal of Organic Chemistry, 2002, # 17, p. 2913 - 2920
  • 7
  • [ 571-55-1 ]
  • [ 119083-00-0 ]
Reference: [1] Patent: WO2016/51193, 2016, A1,
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