Home Cart 0 Sign in  

[ CAS No. 1597403-47-8 ] {[proInfo.proName]}

,{[proInfo.pro_purity]}
Cat. No.: {[proInfo.prAm]}
Chemical Structure| 1597403-47-8
Chemical Structure| 1597403-47-8
Structure of 1597403-47-8 * Storage: {[proInfo.prStorage]}
Cart0 Add to My Favorites Add to My Favorites Bulk Inquiry Inquiry Add To Cart

Quality Control of [ 1597403-47-8 ]

Related Doc. of [ 1597403-47-8 ]

Alternatived Products of [ 1597403-47-8 ]

Product Details of [ 1597403-47-8 ]

CAS No. :1597403-47-8 MDL No. :
Formula : C22H24Cl2N2O4 Boiling Point : -
Linear Structure Formula :- InChI Key :-
M.W : 451.34 Pubchem ID :-
Synonyms :

Calculated chemistry of [ 1597403-47-8 ]

Physicochemical Properties

Num. heavy atoms : 30
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.36
Num. rotatable bonds : 10
Num. H-bond acceptors : 4.0
Num. H-bond donors : 2.0
Molar Refractivity : 116.12
TPSA : 76.66 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : Yes
Log Kp (skin permeation) : -5.62 cm/s

Lipophilicity

Log Po/w (iLOGP) : 3.43
Log Po/w (XLOGP3) : 4.84
Log Po/w (WLOGP) : 3.99
Log Po/w (MLOGP) : 2.69
Log Po/w (SILICOS-IT) : 4.15
Consensus Log Po/w : 3.82

Druglikeness

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

Water Solubility

Log S (ESOL) : -5.32
Solubility : 0.00214 mg/ml ; 0.00000475 mol/l
Class : Moderately soluble
Log S (Ali) : -6.18
Solubility : 0.000296 mg/ml ; 0.000000655 mol/l
Class : Poorly soluble
Log S (SILICOS-IT) : -7.52
Solubility : 0.0000137 mg/ml ; 0.0000000304 mol/l
Class : Poorly soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 3.0
Synthetic accessibility : 3.32

Safety of [ 1597403-47-8 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 1597403-47-8 ]

* 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 [ 1597403-47-8 ]

[ 1597403-47-8 ] Synthesis Path-Downstream   1~1

  • 1
  • [ 2615-25-0 ]
  • [ 4122-68-3 ]
  • [ 1597403-47-8 ]
YieldReaction ConditionsOperation in experiment
65% With potassium carbonate In tetrahydrofuran; water at 20℃; for 0.5h; trans-ISRIB: 2-(4-Chlorophenoxy)-N-[(lr,4r)-4-[2-(4-chlorophenoxy )acetamido] cyclohexyl] acetamide trans-ISRIB: 2-(4-Chlorophenoxy)-N-[(lr,4r)-4-[2-(4-chlorophenoxy )acetamido] cyclohexyl] acetamide [0409] To a mixture of (lr,4r)-cyclohexane-l,4-diamine (20 mg, 0.18 mmol) in tetrahydrofuran:water (1 : 1, 1 ml) were sequentially added potassium carbonate (73 mg, 0.53 mmol) and 4-chlorophenoxyacetyl chloride (56 μ, 0.36 mmol). Upon addition of the acid chloride, a white solid immediately formed. The reaction mixture was vigorously stirred at ambient temperature for 30 min. Water (2.5 ml) was added. The mixture was vigorously vortexed then centrifuged, and the water was decanted. This washing protocol was repeated with potassium bisulfate (1% aq, 2.5 ml), water (2.5 ml), and diethyl ether (2 x 2.5 ml). The resulting wet white solid was dried by partially dissolving in dichloromethane/methanol (10/1, 10 ml) and gravity filtering through an Autochem 4.5 mL reaction tube. The residual undissolved product was extracted from the wet filter cake by adding dichloromethane (4 x 4.5 ml) and gravity filtering. The combined filtrate was concentrated using rotary evaporation to afford 51 mg (65%) of the title compound as a white solid. XH NMR (400 MHz, DMSO-d6) δ 7.91 (d, J= 8.1 Hz, 2H), 7.31 (d, J= 9.0 Hz, 4H), 6.94 (d, J= 9.0 Hz, 4H), 4.42 (s, 4H), 3.55 (br. s., 2H), 1.73 (br. d, J= 5.9 Hz, 4H), 1.30 (quin, J= 10.5 Hz, 4H); LC-MS: m/z = 451 [M+H, 35C1 x 2]+, 453 [M+H, 35C1, 37C1]+.
Same Skeleton Products
Historical Records