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[ CAS No. 18931-64-1 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 18931-64-1
Chemical Structure| 18931-64-1
Chemical Structure| 18931-64-1
Structure of 18931-64-1 * Storage: {[proInfo.prStorage]}
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Product Details of [ 18931-64-1 ]

CAS No. :18931-64-1 MDL No. :MFCD00760722
Formula : C12H9F3O2 Boiling Point : -
Linear Structure Formula :- InChI Key :CSOPVKUECMSWBR-VOTSOKGWSA-N
M.W : 242.19 Pubchem ID :5340907
Synonyms :

Calculated chemistry of [ 18931-64-1 ]

Physicochemical Properties

Num. heavy atoms : 17
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.17
Num. rotatable bonds : 5
Num. H-bond acceptors : 5.0
Num. H-bond donors : 0.0
Molar Refractivity : 56.35
TPSA : 34.14 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.75 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.66
Log Po/w (XLOGP3) : 2.86
Log Po/w (WLOGP) : 3.94
Log Po/w (MLOGP) : 2.28
Log Po/w (SILICOS-IT) : 3.55
Consensus Log Po/w : 2.86

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.07
Solubility : 0.204 mg/ml ; 0.000842 mol/l
Class : Soluble
Log S (Ali) : -3.24
Solubility : 0.141 mg/ml ; 0.000581 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.68
Solubility : 0.0504 mg/ml ; 0.000208 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.37

Safety of [ 18931-64-1 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H332-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 18931-64-1 ]

* 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 [ 18931-64-1 ]
  • Downstream synthetic route of [ 18931-64-1 ]

[ 18931-64-1 ] Synthesis Path-Upstream   1~2

  • 1
  • [ 383-63-1 ]
  • [ 1896-62-4 ]
  • [ 18931-64-1 ]
YieldReaction ConditionsOperation in experiment
100% at 40℃; for 3 h; EXAMPLE 4
1-[4-(3-Pyrrolidin-1-ylpropoxy)phenyl]-5-styryl-3-trifluoromethyl-1H-pyrazole
1,1,1-Trifluoro-6-phenylhex-5-ene-2,4-dione.
Sodium hydride (547 mg, 60percent dispersion in mineral oil, 13.68 mmol) was added to ethyl trifluoroacetate (1.63 mL, 13.68 mmol).
(Note: Carefulness is required.
The reaction caught fire upon adding sodium hydride to ethyl trifluoroacetate.) Trans-4-Phenyl-3-buten-2-one (1 g, 6.84 mmol) was added, and the reaction was stirred for 3 hours at 40° C.
The reaction was cooled to room temperature and quenched with water, then diluted with 1 N HCl.
The mixture was extracted with ethyl acetate, dried over MgSO4, and concentrated.
The reaction was assumed to be quantitative. LC-MS (C12H9F3O2 calculated 242) m/z 243 (M+H).
Reference: [1] Patent: US2007/197526, 2007, A1, . Location in patent: Page/Page column 10
[2] Russian Chemical Bulletin, 1996, vol. 45, # 9, p. 2169 - 2171
  • 2
  • [ 407-38-5 ]
  • [ 1896-62-4 ]
  • [ 18931-64-1 ]
Reference: [1] Organic Syntheses, 1996, vol. 73, p. 134 - 134
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