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[ CAS No. 156150-67-3 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 156150-67-3
Chemical Structure| 156150-67-3
Structure of 156150-67-3 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 156150-67-3 ]

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Product Details of [ 156150-67-3 ]

CAS No. :156150-67-3 MDL No. :MFCD00042210
Formula : C6H3ClFI Boiling Point : No data available
Linear Structure Formula :- InChI Key :OMASDGWBVAVFQZ-UHFFFAOYSA-N
M.W : 256.44 Pubchem ID :2724605
Synonyms :

Calculated chemistry of [ 156150-67-3 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 9
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 1.0
Num. H-bond donors : 0.0
Molar Refractivity : 44.13
TPSA : 0.0 ?2

Pharmacokinetics

GI absorption : Low
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) : -5.52 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.24
Log Po/w (XLOGP3) : 3.3
Log Po/w (WLOGP) : 3.5
Log Po/w (MLOGP) : 4.22
Log Po/w (SILICOS-IT) : 3.89
Consensus Log Po/w : 3.43

Druglikeness

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

Water Solubility

Log S (ESOL) : -4.0
Solubility : 0.0255 mg/ml ; 0.0000995 mol/l
Class : Moderately soluble
Log S (Ali) : -2.98
Solubility : 0.271 mg/ml ; 0.00106 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.25
Solubility : 0.0146 mg/ml ; 0.0000568 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 2.27

Safety of [ 156150-67-3 ]

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

Application In Synthesis of [ 156150-67-3 ]

* 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 [ 156150-67-3 ]

[ 156150-67-3 ] Synthesis Path-Downstream   1~10

  • 1
  • [ 156150-67-3 ]
  • [ 462-06-6 ]
  • [ 348-51-6 ]
  • [ 71-43-2 ]
  • 2
  • [ 367-21-5 ]
  • [ 156150-67-3 ]
  • 4
  • [ 675-10-5 ]
  • [ 463-49-0 ]
  • [ 156150-67-3 ]
  • 3-[2-(3-chloro-4-fluorophenyl)prop-2-en-1-yl]-4-hydroxy-6-methyl-2H-pyran-2-one [ No CAS ]
  • 5
  • [ 1076-38-6 ]
  • [ 463-49-0 ]
  • [ 156150-67-3 ]
  • 3-{2-[3-chloro-4-fluorophenyl]prop-2-en-1-yl}-4-hydroxy-2H-chromen-2-one [ No CAS ]
  • 6
  • [ 13252-83-0 ]
  • [ 463-49-0 ]
  • [ 156150-67-3 ]
  • 3-[2-(3-chloro-4-fluorophenyl)prop-2-en-1-yl]-4-hydroxy-6-methyl-2H-chromen-2-one [ No CAS ]
  • 7
  • [ 156150-67-3 ]
  • [ 1122-91-4 ]
  • 3'-chloro-4'-fluoro[1,1'-biphenyl]-4-carbaldehyde [ No CAS ]
  • 8
  • [ 959918-13-9 ]
  • [ 156150-67-3 ]
  • [ 1008524-33-1 ]
YieldReaction ConditionsOperation in experiment
25% With caesium carbonate; In N,N-dimethyl-formamide; at 65℃; for 18h; EXAMPLE 42-(2-Chloro-4-iodorhohenylaminoV5.5-dimethyl-8-oxo-5,6J.8-tetrahvdro-4H-thienor2,3- clazepine-S-carboxylic acid ethyl ester; Caesium carbonate (2.77 g, 8.51 mmol) and 2-chloro-4-iodo-l-fluorobenzene (2.18 g, 8.51 mmol) were added to a solution of Intermediate 6 (2.0 g, 7.09 mmol) in DMF (20 mL) and heated at 650C for 18 h. Brine (100 mL) was added to the reaction and the mixture extracted with DCM (3 x 50 mL). The combined organic extracts were dried (MgSO4) and concentrated in vacuo. The residual DMF was azeotroped with heptane. The crude product was purified by chromatography (silica, 0-30% EtOAc in DCM) to give the title compound as a cream solid (916 mg, 25%). deltaeta (DMSO-d6) 10.60 (IH, s), 8.01 (IH, t, J 5.0 Hz), 7.95 (IH, d, J2.0 Hz), 7.78 (IH, dd, J 8.6, 2.0 Hz), 7.54 (IH, d, J 8.6 Hz), 4.32 (2H, q, J 7.1 Hz), 2.91 (2H, s), 2.85 (2H, d, J 5.2 Hz), 1.33 (3H, t, J 7.1 Hz), 0.99 (6H, s). LCMS (ES+) RT 3.81 minutes, 519 (M+H)+.
25% With caesium carbonate; In N,N-dimethyl-formamide; at 65℃; for 18h; INTERMEDIATE 4; 2-(2-ChloiO-4-iodophenylamino)-5,5-dimethyl-8-oxo-5,6.7.8-tetrahydro-4H-thieno["2,3- c"|azepine-3-carboxylic acid ethyl ester Caesium carbonate (2.77 g, 8.51 mmol) and 2-chloro-4-iodo-l-fluorobenzene(2.18 g, 8.51 mmol) were added to a solution of 2-amino-5,5-dimethyl-8-oxo-5, 6,7,8- tetrahydro-4i7-thieno[2,3-c]azepine-3-carboxylic acid ethyl ester (WO 2007/141504, Intermediate 20) (2.0 g, 7.09 mmol) in DMF (20 mL) and heated at 650C for 18 h. Brine (100 mL) was added to the reaction and the mixture extracted with DCM (3 x 50 mL). The combined organic extracts were dried (MgSO4) and concentrated in vacuo. The residual DMF was azeotroped with heptane. The crude product was purified by chromatography (silica, 0-30% EtOAc in DCM) to give the title compound as a cream solid (916 mg, 25%). deltaH (DMSO-d6) 10.60 (IH, s), 8.01 (IH, t, J 5.0 Hz), 7.95 (IH, d, J <n="32"/>2.0 Hz), 7.78 (IH, dd, J8.6, 2.0 Hz), 7.54 (IH, d, J8.6 Hz), 4.32 (2H, q, J7.1 Hz), 2.91 (2H, s), 2.85 (2H, d, J5.2 Hz), 1.33 (3H, t, J7.1 Hz), 0.99 (6H, s). LCMS (ES+) RT 3.81 minutes, 519 (M+H)+.
  • 9
  • [ 463-49-0 ]
  • [ 156150-67-3 ]
  • [ 89-25-8 ]
  • 4,4-bis[(3-chloro-4-fluorophenyl)prop-2-en-1-yl]-5-methyl-2-phenyl-2,4-dihydro-3H-pyrazol-3-one [ No CAS ]
  • 10
  • [ 769-42-6 ]
  • [ 463-49-0 ]
  • [ 156150-67-3 ]
  • 5,5-bis[2-(3-chloro-4-fluorophenyl)prop-2-en-1-yl]-1,3-dimethylpyrimidine-2,4,6(1H,3H,5H)-trione [ No CAS ]
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