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CAS 200000-59-5 (2R,3S)-2-((R)-1-(3,5-Bis(trifluoromethyl)phenyl)ethoxy)-3-(4-fluorophenyl)morpholine 4-methylbenzenesulfonate molecular structure lightbox
CAS RN: 200000-59-5

(2R,3S)-2-((R)-1-(3,5-Bis(trifluoromethyl)phenyl)ethoxy)-3-(4-fluorophenyl)morpholine 4-methylbenzenesulfonate

Product Availability

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6 package records4 with current stock2 grade groups
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250908 10g Out of stock Inquiry
Batchno.20260527 1g In stock Shanghai Inquiry
Batchno.20250430 250mg In stock Shanghai Inquiry
Batchno.20250224 25g Out of stock Inquiry
Batchno.20250524 5g In stock Tianjin Inquiry
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250111 1g / 5g / 25g Confirm by inquiry Shanghai, Shandong Inquiry
  • Product code: SSC-094148
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 1g
  • Available purity: ＞97%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 200000-59-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞97% 0 Out of Stock Hong Kong Inquiry

200000-59-5 / (2R,3S)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)morpholine;4-methylbenzenesulfonic acid

Standard CAS: 200000-59-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
200000-59-5
Multi CAS
No
Molecular Formula
C27H26F7NO5S
Molecular Weight
609.600000
Exact Mass
609.141991
SMILES
CC1=CC=C(C=C1)S(=O)(=O)O.C[C@H](C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F)O[C@@H]2[C@@H](NCCO2)C3=CC=C(C=C3)F
InChI
InChI=1S/C20H18F7NO2.C7H8O3S/c1-11(13-8-14(19(22,23)24)10-15(9-13)20(25,26)27)30-18-17(28-6-7-29-18)12-2-4-16(21)5-3-12;1-6-2-4-7(5-3-6)11(8,9)10/h2-5,8-11,17-18,28H,6-7H2,1H3;2-5H,1H3,(H,8,9,10)/t11-,17+,18-;/m1./s1
InChIKey
SQSDKFVTNMLFGV-YNXGUESPSA-N

Computed Properties

Structural Parameters

Heavy atom count
41
Aromatic heavy atom count
18
Fraction Csp3
0.33
Rotatable bonds
5
H-bond acceptors
5
H-bond donors
2
Molar refractivity
133.82
TPSA
84.86

LogP / Solubility

WLOGP
6.87
MLOGP
6.09
XLogP3
6.87
Consensus LogP
6.61
Log S (ESOL)
-7.94
Class (ESOL)
Insoluble
Log S (Ali)
-9.52
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-9.92
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.56

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
6

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