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[ CAS No. 25597-16-4 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
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Chemical Structure| 25597-16-4
Chemical Structure| 25597-16-4
Structure of 25597-16-4 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 25597-16-4 ]

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Product Details of [ 25597-16-4 ]

CAS No. :25597-16-4 MDL No. :MFCD00009903
Formula : C6H7F3O2 Boiling Point : -
Linear Structure Formula :(F3C)HCCHCO2CH2CH3 InChI Key :ZKRJCMKLCDWROR-ONEGZZNKSA-N
M.W : 168.11 Pubchem ID :5371261
Synonyms :

Calculated chemistry of [ 25597-16-4 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.5
Num. rotatable bonds : 4
Num. H-bond acceptors : 5.0
Num. H-bond donors : 0.0
Molar Refractivity : 31.96
TPSA : 26.3 ?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) : -6.03 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.04
Log Po/w (XLOGP3) : 1.83
Log Po/w (WLOGP) : 2.93
Log Po/w (MLOGP) : 1.69
Log Po/w (SILICOS-IT) : 1.77
Consensus Log Po/w : 2.05

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -1.77
Solubility : 2.85 mg/ml ; 0.0169 mol/l
Class : Very soluble
Log S (Ali) : -2.0
Solubility : 1.67 mg/ml ; 0.00994 mol/l
Class : Soluble
Log S (SILICOS-IT) : -1.33
Solubility : 7.85 mg/ml ; 0.0467 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.85

Safety of [ 25597-16-4 ]

Signal Word:Danger Class:3
Precautionary Statements:P210-P264-P280-P370+P378-P337+P313-P303+P361+P353 UN#:3272
Hazard Statements:H315-H319-H225 Packing Group:Ⅲ
GHS Pictogram:

Application In Synthesis of [ 25597-16-4 ]

* 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 [ 25597-16-4 ]

[ 25597-16-4 ] Synthesis Path-Downstream   1~4

  • 1
  • [ 25597-16-4 ]
  • [ 33172-56-4 ]
  • ethyl 6-bromo-8-methyl-2-(trifluoromethyl)-2H-chromene-3-carboxylate [ No CAS ]
YieldReaction ConditionsOperation in experiment
68% With potassium carbonate; triethylamine; In dimethyl sulfoxide; at 90℃; for 18h; [1051] A mixture of 5-bromo-2-hydroxy-3-methoxybenzaldehyde (1.40 g, 6.51 mmole), K2C03 (1. 80 G, 13.02 mmole), triethylamine (2.63 g, 26.05 mmole), and ethyl 4,4, 4- trifluorocrotonate (4.38 g, 26.05 mmole) in anhydrous DMSO (5.0 mL) was heated to 90 C under a dry N2 atmosphere for 18 hrs. The contents were poured into 2.4 N HCL (50 ml) and extracted with EtOAc (2 X 100 mL). The combined extracts were washed with brine (100 mL), dried over MGS04, filtered and concentrated in vacuo to give a dark yellow oil which was subject to flash chromatography (silica gel) and eluted with 10% EtOAc in hexanes to give a yellow solid (1.6 g, 68%). GCMS 7N/Z 364.0 (M+). H NMR (CDC13/400 MHz) 7.59 (s, 1H), 7.27 (s, 1H), 7.16 (s, 1H), 5.70 (q, 1H, J=7. 0 Hz), 4.29 (m, 2H), 2.19 (s, 3H), 1.32 (m, 3H).
  • 2
  • [ 25597-16-4 ]
  • [ 38170-02-4 ]
  • [ 775328-98-8 ]
YieldReaction ConditionsOperation in experiment
52% With potassium carbonate; In N,N-dimethyl-formamide; at 65℃; for 4h; Step 2; Preparation of ethyl 7-iodo-2-(trifluoromethyl)-2H-chromene-3- carboxylate; [0169] To a solution of the aldehyde from Step 1 (25 g, 114 mmole) (5 g, 27 mmole) in DMF (50 mL) was added, potassium carbonate (3.79 g, 27.5mmole) and ethyl 4,4,4- trifluorocrotonate (5.08 g, 30 mmole). The mixture was heated to 65 C for 4 h. The reaction was-cooled to room temperature, poured into H2O (150 mL), and extracted with ethyl acetate (2 X 150 mL). The combined organic phases were washed with aqueous NaHCO3 solution (2 X 50 mL), aqueous 3 N HCl solution (2 X 50 mL), and brine (2 X 50 mL), dried over Na2SO4, filtered, and concentrated in vacuo producing the ethyl ester (15 g, 52%) as an amber oil. This ester was of suitable purity to use without further purification
  • 3
  • [ 25597-16-4 ]
  • [ 38170-02-4 ]
  • [ 775328-98-8 ]
YieldReaction ConditionsOperation in experiment
58% With potassium carbonate; In N,N-dimethyl-formamide; at 65℃; for 4h; Step 2. Preparation of ethyl 7-iodo-2-ftrifluoromemyl)-2H-chromene-3-carboxylate.; [0186] To a solution of the benzaldehyde from step 1 (5 g, 27 mrnole) in DMF (50 niL) was added, potassium carbonate (3.79 g, 27.5mmole) and ethyl 4,4,4- trifluorocrotonate (5.08 g, 30 mmole). The mixture was heated to 65 C for 4 h. The reaction was cooled to room temperature, poured into H2O (150 mL), and extracted with ethyl acetate (2 X 150 mL). The combined organic phases were washed with aqueous NaHCO3 solution (2 X 50 mL), aqueous 3 N HCl solution (2 X 50 mL), and brine (2 X 50 mL), dried over Na2SO4, filtered, and concentrated in vacuo producing the title compound (58%). This ester was of suitable purity to use without further purification: ESHRMS m/z 361.1040 (M-H, C13H9IF3O3, Calc'd 361.1046).
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