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CAS 25717-80-0 Molsidomine molecular structure lightbox
CAS RN: 25717-80-0

Molsidomine

  • Product code: SSC-122178
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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 25717-80-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry

25717-80-0 / 1-ethoxy-N-(3-morpholin-4-yloxadiazol-3-ium-5-yl)methanimidate

Standard CAS: 25717-80-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
25717-80-0
Multi CAS
No
Molecular Formula
C9H14N4O4
Molecular Weight
242.230000
Exact Mass
242.101505
SMILES
CCOC(=NC1=C[N+](=NO1)N2CCOCC2)[O-]
InChI
InChI=1S/C9H14N4O4/c1-2-16-9(14)10-8-7-13(11-17-8)12-3-5-15-6-4-12/h7H,2-6H2,1H3
InChIKey
XLFWDASMENKTKL-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
17
Aromatic heavy atom count
5
Fraction Csp3
0.67
Rotatable bonds
3
H-bond acceptors
7
Molar refractivity
54.19
TPSA
87.03

LogP / Solubility

WLOGP
-1.69
MLOGP
-1.48
XLogP3
2.2
Consensus LogP
-0.32
Log S (ESOL)
-0.3
Class (ESOL)
Very soluble
Log S (Ali)
-0.33
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.2
Class (SILICOS-IT)
Very soluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-5.39

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

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