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[ CAS No. 161446-90-8 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 161446-90-8
Chemical Structure| 161446-90-8
Structure of 161446-90-8 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 161446-90-8 ]

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Product Details of [ 161446-90-8 ]

CAS No. :161446-90-8 MDL No. :MFCD01631550
Formula : C7H6ClFO Boiling Point : -
Linear Structure Formula :- InChI Key :KRQHBUXUXOPOON-UHFFFAOYSA-N
M.W : 160.57 Pubchem ID :2773607
Synonyms :

Calculated chemistry of [ 161446-90-8 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.14
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 37.54
TPSA : 20.23 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.71 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.93
Log Po/w (XLOGP3) : 2.21
Log Po/w (WLOGP) : 2.24
Log Po/w (MLOGP) : 2.57
Log Po/w (SILICOS-IT) : 2.74
Consensus Log Po/w : 2.34

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 2.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -2.61
Solubility : 0.398 mg/ml ; 0.00248 mol/l
Class : Soluble
Log S (Ali) : -2.27
Solubility : 0.864 mg/ml ; 0.00538 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.11
Solubility : 0.124 mg/ml ; 0.000774 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.38

Safety of [ 161446-90-8 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P301+P312-P302+P352-P304+P340-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 161446-90-8 ]

* 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 [ 161446-90-8 ]

[ 161446-90-8 ] Synthesis Path-Downstream   1~1

  • 1
  • [ 161446-90-8 ]
  • [ 192702-01-5 ]
YieldReaction ConditionsOperation in experiment
With carbon tetrabromide; triphenylphosphine; In dichloromethane; at 0 - 20℃; [00202] A solution of 3-chloro-4-fluorobenzaldehyde (3 g) in THF (40 ml) was added over 2 minutes to a stirred suspension of sodium borohydride (1.07 g) in methanol (40 ml) at 0 C. The mixture was allowed to warm to room temperature and then quenched with water. The resulting suspension was partitioned between water and diethyl ether and the combined organic extracts were dried and concentrated in vacuo. The residue was dissolved in dichloromethane (90 ml) and triphenylphosphine (4.62 g) and tetrabromomethane (6.64 g) were added at 0 C. The mixture was allowed to warm to room temperature overnight then concentrated in vacuo and the residue purified by column chromatography using iso-hexane as eluent to yield the desired product (3.57 g, 85%). NMR: delta 4.7 (s, 2H), 7.4 (m, 2H), 7.7 (m, 1H).
With carbon tetrabromide; triphenylphosphine; In dichloromethane; for 3h; Intermediate 50 (1.25 mmol), triphenylphosphine (1.87 mmol) and carbon tetrabromide (1.87 mmol) were stirred in anhydrous DCM, under nitrogen for 3 hours. The solvent was removed under reduced pressure and the crude material was purified by chromatography on silica gel to give intermediate 51, which was a colourless oil. Intermediate 51 was characterized by the following spectroscopic data: 1H NMR (DMSO-d6, 400 MHz) (ppm) 4.43 (s, 2H), 7.13 (t, J=8.37 Hz, 1H), 7.26-7.28 (m, 1H), 7.44-7.47 (d, J=6.70 Hz, 1H).
With phosphorus tribromide; In dichloromethane; at 0 - 20℃; for 1h;Inert atmosphere; To a solution of (3-chloro-4-fluoro-phenyl)-methanol (4.3 g, 26.8 mmol) in DCM (20 mL) was added PBr3 (1 mL) at 0 C. The resulting mixture was stirred at room temperature for 1 hour before it was quenched with satd. aq. NaHC03 solution. The organic solution was washed with water, brine, dried over anhy. Na2S04 and concentrated in vacuo to give the desired product (3.7 g, 61.9%). It was used directly in the next step, without further purification
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