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[ CAS No. 225104-76-7 ] {[proInfo.proName]}

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Chemical Structure| 225104-76-7
Chemical Structure| 225104-76-7
Structure of 225104-76-7 * Storage: {[proInfo.prStorage]}

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Product Details of [ 225104-76-7 ]

CAS No. :225104-76-7 MDL No. :MFCD01631322
Formula : C7H3ClF2O2 Boiling Point : No data available
Linear Structure Formula :- InChI Key :APQTVWJSXBBNEI-UHFFFAOYSA-N
M.W : 192.55 Pubchem ID :2773534
Synonyms :

Calculated chemistry of [ 225104-76-7 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 4.0
Num. H-bond donors : 1.0
Molar Refractivity : 38.33
TPSA : 37.3 ?2

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) : -5.91 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.23
Log Po/w (XLOGP3) : 2.21
Log Po/w (WLOGP) : 3.16
Log Po/w (MLOGP) : 3.05
Log Po/w (SILICOS-IT) : 2.72
Consensus Log Po/w : 2.47

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.73
Solubility : 0.358 mg/ml ; 0.00186 mol/l
Class : Soluble
Log S (Ali) : -2.63
Solubility : 0.454 mg/ml ; 0.00236 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.95
Solubility : 0.217 mg/ml ; 0.00112 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.42

Safety of [ 225104-76-7 ]

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

Application In Synthesis of [ 225104-76-7 ]

* 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.

  • Downstream synthetic route of [ 225104-76-7 ]

[ 225104-76-7 ] Synthesis Path-Downstream   1~11

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  • C13H13ClF2O2 [ No CAS ]
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  • [ 1422386-07-9 ]
YieldReaction ConditionsOperation in experiment
91% [00366] Intermediate 22A. 2-(3-Chloro-2,6-difluorophenyl)-4-(trifluoromethyl)-lH- imidazole: (Reference: WO 2008/050244) To a solution of potassium acetate (0.872 g, 8.88 mmol) in H20 (3 mL) was added 3,3-dibromo-l,l,l-trifluoropropan-2-one (1.098 g, 4.07 mmol). The above reaction mixture was then heated at 100 C for 0.5 h. The reaction mixture was then cooled to rt and to the mixture was then added a solution of 3- chloro-2,6-difluorobenzaldehyde (0.653 g, 3.7 mmol) in MeOH (4 mL) and THF (4 mL), followed by concentrated NH4OH (8 mL). The mixture was stirred overnight at rt. The reaction mixture was extracted with EtOAc. The organic layer was washed with brine, dried over Na2S04 and concentrated in vacuo to yield 2-(3-chloro-2,6-difluorophenyl)-4- (trifluoromethyl)-lH-imidazole (0.95 g, 91%). MS(ESI) m/z: 283.0 (M+H)+.
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