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CAS 1255517-78-2 ZK200775 (hydrate) molecular structure lightbox
CAS RN: 1255517-78-2

ZK200775 (hydrate)

  • Product code: SSC-030282
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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: ≥95%
  • 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 1255517-78-2
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

1255517-78-2 / [7-morpholin-4-yl-2,3-dioxo-6-(trifluoromethyl)-4H-quinoxalin-1-yl]methylphosphonic acid;hydrate

Standard CAS: 1255517-78-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1255517-78-2
Multi CAS
No
Molecular Formula
C14H17F3N3O7P
Molecular Weight
427.270000
Exact Mass
427.075621
SMILES
C1COCCN1C2=CC3=C(C=C2C(F)(F)F)NC(=O)C(=O)N3CP(=O)(O)O.O
InChI
InChI=1S/C14H15F3N3O6P.H2O/c15-14(16,17)8-5-9-11(6-10(8)19-1-3-26-4-2-19)20(7-27(23,24)25)13(22)12(21)18-9;/h5-6H,1-4,7H2,(H,18,21)(H2,23,24,25);1H2
InChIKey
RYQLMFHPDNKPKY-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
28
Aromatic heavy atom count
10
Fraction Csp3
0.43
Rotatable bonds
3
H-bond acceptors
6
H-bond donors
3
Molar refractivity
92.52
TPSA
156.36

LogP / Solubility

WLOGP
-0.14
MLOGP
-0.1
XLogP3
-0.14
Consensus LogP
-0.13
Log S (ESOL)
-2.46
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.96
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.68
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-5.43

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5

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