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[ CAS No. 1515856-92-4 ] {[proInfo.proName]}

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Chemical Structure| 1515856-92-4
Chemical Structure| 1515856-92-4
Structure of 1515856-92-4 * Storage: {[proInfo.prStorage]}
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Product Details of [ 1515856-92-4 ]

CAS No. :1515856-92-4 MDL No. :MFCD28166367
Formula : C18H17F3N2O3 Boiling Point : -
Linear Structure Formula :- InChI Key :NBGRERFNOKZQLO-AWEZNQCLSA-N
M.W : 366.33 Pubchem ID :72736173
Synonyms :
Chemical Name :(S)-2-(3-(Pyridin-2-ylmethoxy)pyrrolidin-1-yl)-5-(trifluoromethyl)benzoic acid

Calculated chemistry of [ 1515856-92-4 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 26
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.33
Num. rotatable bonds : 6
Num. H-bond acceptors : 7.0
Num. H-bond donors : 1.0
Molar Refractivity : 91.22
TPSA : 62.66 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : Yes
CYP1A2 inhibitor : No
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : No
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : Yes
Log Kp (skin permeation) : -6.43 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.61
Log Po/w (XLOGP3) : 2.96
Log Po/w (WLOGP) : 4.21
Log Po/w (MLOGP) : 2.33
Log Po/w (SILICOS-IT) : 3.23
Consensus Log Po/w : 3.07

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 0.0
Bioavailability Score : 0.85

Water Solubility

Log S (ESOL) : -3.92
Solubility : 0.0439 mg/ml ; 0.00012 mol/l
Class : Soluble
Log S (Ali) : -3.94
Solubility : 0.0422 mg/ml ; 0.000115 mol/l
Class : Soluble
Log S (SILICOS-IT) : -5.11
Solubility : 0.00284 mg/ml ; 0.00000774 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 3.17

Safety of [ 1515856-92-4 ]

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 [ 1515856-92-4 ]

* 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 [ 1515856-92-4 ]

[ 1515856-92-4 ] Synthesis Path-Downstream   1~1

  • 1
  • C10H14N2O [ No CAS ]
  • [ 115029-23-7 ]
  • (S)-2-(3-(pyridin-2-ylmethoxy)pyrrolidin-1-yl)-5-(trifluoromethyl)benzoic acid [ No CAS ]
YieldReaction ConditionsOperation in experiment
45% With 4-methyl-morpholine; at 110℃; for 18h; General procedure: To a solution of <strong>[115029-23-7]2-fluoro-5-(trifluoromethyl)benzoic acid</strong> (6.26 g, 30.0 mmol) and (S)-3-(4-fluorophenoxy)pyrrolidine (7.0 g, 38.62 mmol) in 1,4-dioxane (100 mL) was added 4-methylmorpholine (10.0 mL, 91.04 mmol). The resulting mixture was heated at 110 C for 18 h, concentrated in vacuo, and the residue cooled in an ice bath and acidified with 5% hydrochloric acid solution to pH?3; extracted with EtOAc (100 mL x 3) and washed with water and brine. The organic solution was dried over anhydrous Na2SO4 and filtered. The filtrate was concentrated in vacuo, the residue was subjected to column chromatography eluting with a gradient of 20-50% ethyl acetate in hexanes to give 4 as a colorless solid (6.84 g, 61%). mp 98-99 C (EtOAc/hexanes); 1H NMR (300 MHz, CDCl3) delta 8.36-8.21 (m, 1H), 7.72-7.65 (m, 1H), 7.25-7.20 (m, 1H), 6.99-6.92 (m, 2H), 6.85-6.77 (m, 2H), 4.98 (br s, 1H), 3.82-3.73 (m, 1H), 3.66-3.54 (m, 1H), 3.44-3.28 (m, 2H), 2.37-2.24 (m, 2H); 13C NMR (75 MHz, CDCl3) delta 170.0, 157.6 (d, JCF = 238.0 Hz), 152.8, 150.8, 130.0, 129.7, 123.8 (q, JCF = 269.9 Hz), 123.4 (q, JCF = 31.1 Hz), 120.1, 118.9, 116.9, 116.8, 116.3, 116.0, 76.6, 58.7, 51.3, 31.4; MS (ES+) m/z 370.0 (M+1). Anal. Calcd for C18H15F4NO3: C, 58.54; H, 4.09; N, 3.79. Found: C, 58.52; H, 4.06; N, 3.89.
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