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CAS 65009-95-2 hexahydro-1-(methoxymethylene)-1H-azepinium methyl sulphate molecular structure lightbox
CAS RN: 65009-95-2

hexahydro-1-(methoxymethylene)-1H-azepinium methyl sulphate

  • Product code: SSC-174670
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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 65009-95-2
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry

65009-95-2 / 1-(methoxymethylidene)azepan-1-ium;methyl sulfate

Standard CAS: 65009-95-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
65009-95-2
Multi CAS
No
Molecular Formula
C9H19NO5S
Molecular Weight
253.320000
Exact Mass
253.098394
InChI
InChI=1S/C8H16NO.CH4O4S/c1-10-8-9-6-4-2-3-5-7-9;1-5-6(2,3)4/h8H,2-7H2,1H3;1H3,(H,2,3,4)/q+1;/p-1
InChIKey
IQDUDIDNTYCONL-UHFFFAOYSA-M

Computed Properties

Structural Parameters

Heavy atom count
16
Fraction Csp3
0.89
Rotatable bonds
2
H-bond acceptors
5
Molar refractivity
58.24
TPSA
78.67

LogP / Solubility

WLOGP
0.34
MLOGP
0.31
XLogP3
0.34
Consensus LogP
0.33
Log S (ESOL)
-1.49
Class (ESOL)
Soluble
Log S (Ali)
-1.88
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.83
Class (SILICOS-IT)
Soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.02

Drug-likeness / Medicinal Chemistry

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

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