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[ CAS No. 1310923-28-4 ] {[proInfo.proName]}

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Chemical Structure| 1310923-28-4
Chemical Structure| 1310923-28-4
Structure of 1310923-28-4 * Storage: {[proInfo.prStorage]}
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Product Details of [ 1310923-28-4 ]

CAS No. :1310923-28-4 MDL No. :MFCD12757044
Formula : C9H13ClFN Boiling Point : -
Linear Structure Formula :- InChI Key :VVIJOOJNOZEOGM-FVGYRXGTSA-N
M.W : 189.66 Pubchem ID :53484714
Synonyms :

Calculated chemistry of [ 1310923-28-4 ]

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.33
Num. rotatable bonds : 2
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 50.65
TPSA : 26.02 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : Yes
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.6 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 2.61
Log Po/w (WLOGP) : 3.13
Log Po/w (MLOGP) : 2.91
Log Po/w (SILICOS-IT) : 2.35
Consensus Log Po/w : 2.2

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.9
Solubility : 0.24 mg/ml ; 0.00126 mol/l
Class : Soluble
Log S (Ali) : -2.81
Solubility : 0.296 mg/ml ; 0.00156 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.14
Solubility : 0.137 mg/ml ; 0.000723 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.74

Safety of [ 1310923-28-4 ]

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

Application In Synthesis of [ 1310923-28-4 ]

* 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 [ 1310923-28-4 ]

[ 1310923-28-4 ] Synthesis Path-Downstream   1~2

YieldReaction ConditionsOperation in experiment
100 % ee
100 % ee
  • 2
  • [ 1310923-28-4 ]
  • [ 1629041-92-4 ]
  • [ 2230146-60-6 ]
YieldReaction ConditionsOperation in experiment
82% With caesium carbonate In dimethyl sulfoxide at 20℃; for 17h; 47.1 Step 1. Preparation of 5-chloro-N-(2,4-dimethoxybenzyl)-2-fluoro-4-((1-phenylcyclopropyl)amino)-N-(thiazol-2-yl)benzenesulfonamide General procedure: To a solution of 5-chloro-N-(2,4-dimethoxybenzyl)-2,4-difluoro-N-(thiazol-2-yl)benzenesulfonamide (0.250 g, 0.543 mmol) and 1-phenylcyclopropan-1-amine (0.072 mg, 0.543 mmol) in anhydrous dimethyl sulfoxide (5 mL) was added cesium carbonate (0.424 g, 1.30 mmol) and the reaction mixture was at ambient temperature for 17 h. The reaction mixture was diluted with ethyl acetate (5 mL) and water (5 mL) and the aqueous phase was extracted with ethyl acetate (3×3 mL). The combined organic phases were washed with brine (5 mL), dried over anhydrous sodium sulfate, and filtered. Concentration of the filtrate in vacuo and purification of the residue by column chromatography, eluting with a gradient of 12 to 80% of ethyl acetate, provided the title compound as a colorless solid (0.253 g, 81% yield): 1H NMR (300 MHz, CDCl3) δ7.71 (d, J=6.6 Hz, 1H), 7.40-7.23 (m, 3H), 7.22-7.13 (m, 2H), 7.05 (d, J=7.5 Hz, 2H), 6.97-6.89 (m, 1H), 6.41 (d, J=12.3 Hz, 1H), 6.34 (d, J=8.4 Hz, 1H), 6.31 (s, 1H), 5.67 (s, 1H), 5.16 (s, 2H), 3.74 (s, 3H), 3.67 (s, 3H), 1.42 (s, 2H), 1.37 (s, 2H).
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