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[ CAS No. 1203686-59-2 ] {[proInfo.proName]}

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Chemical Structure| 1203686-59-2
Chemical Structure| 1203686-59-2
Structure of 1203686-59-2 * Storage: {[proInfo.prStorage]}
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Product Details of [ 1203686-59-2 ]

CAS No. :1203686-59-2 MDL No. :MFCD10700141
Formula : C9H9ClF3N Boiling Point : -
Linear Structure Formula :- InChI Key :XTPDOTXDUZRPAQ-UHFFFAOYSA-N
M.W : 223.62 Pubchem ID :67486328
Synonyms :

Calculated chemistry of [ 1203686-59-2 ]

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.33
Num. rotatable bonds : 1
Num. H-bond acceptors : 4.0
Num. H-bond donors : 1.0
Molar Refractivity : 52.94
TPSA : 12.03 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : Yes
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.85 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 2.55
Log Po/w (WLOGP) : 3.58
Log Po/w (MLOGP) : 2.8
Log Po/w (SILICOS-IT) : 3.12
Consensus Log Po/w : 2.41

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.08
Solubility : 0.184 mg/ml ; 0.000824 mol/l
Class : Soluble
Log S (Ali) : -2.45
Solubility : 0.794 mg/ml ; 0.00355 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.89
Solubility : 0.0289 mg/ml ; 0.000129 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.69

Safety of [ 1203686-59-2 ]

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 [ 1203686-59-2 ]

* 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 [ 1203686-59-2 ]

[ 1203686-59-2 ] Synthesis Path-Downstream   1~1

  • 1
  • [ 1203686-59-2 ]
  • [ 1240040-80-5 ]
  • C33H34ClF3N2O4 [ No CAS ]
YieldReaction ConditionsOperation in experiment
Step D. iy-F4-(l - { l-(4-Chlorophenyl)-2-oxo-2-|"4-(trifluoromethyl)- 13-dihvdro-2H-isoindol-2- yl]ethyl}butyl)benzoyl]-beta-alanin.eTo a solution of (2-(4-chlorophenyl)-3-(4-[(3-ethoxy-3- oxopropyl)amino]carbonyl}phenyl)hexanoic acid) (30 mg, 0.07 mmol) in NMP (1 mL) at room temperature was added HATU (29 mg, 0.08 mmol). After one hour, DIPEA (61 muL, 0.21 mmol) and <strong>[1203686-59-2]4-(trifluoromethyl)isoindoline hydrochloride</strong> (20 mg, 0.09 mmol) was added. After being stirred at room temperature overnight, the mixture was diluted with IN HCl then extracted twice with EtOAc. The organic layers were combined, dried over Na2SO4, filtered, then concentrated. The resulting material was used directly for the next step. LC2 1.30 min. (M+H)+ 615.4.The product from the previous step was dissolved in THF/MeOH/water (2 mL) then LiOH (1 N in H2O, 0.2 mL, 0.2 mmol) was added. Once all starting material had been consumed by LC-MS analysis, the mixture was diluted with IN HCl then extracted twice with EtOAc. The organic layers were combined, dried over Na2SO4, filtered, then concentrated. The resulting residue was purified by reverse-phase HPLC. Following lyophilization, this afforded the title compound as a white solid. The characterization data provided are for a single stereoisomer (of the possible four) that was the most potent glucagon receptor antagonist. 1H NMR (600 MHz5 CD3OD): delta 7.71 (d, J = 8.0 Hz, 2 H); 7.59 (dd, J = 8.4, 6.5 Hz5 2 H); 7.54- 7.45 (m, 4 H); 7.44-7.38 (m5 3 H); 4.98-4.78 (m, 2 H); 4.62-4.45 (m, 1 H); 4.46-4.31 (m, 1 H); 4.25 (dd, J - 11.0, 7.3 Hz, 1 H); 3.58-3.53 (m, 2 H); 3.49-3.41 (m, 1 H); 2.60-2.55 (m, 2 H); 1.59-1.47 (m, 1 H); 1.29-1.19 (m, 1 H); 1.01-0.88 (m, 2 H); 0.69 (t, J = 7.4 Hz, 3 H). LC2 1.27 min. (M+H)+ 587.4
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