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CAS 61108-69-8 1,4-Oxazepan-3-One molecular structure lightbox
CAS RN: 61108-69-8

1,4-Oxazepan-3-One

  • Product code: SSC-169901
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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: ≥98%
  • 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 61108-69-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥98% 0 Out of Stock Shenzhen Inquiry

61108-69-8 / 1,4-oxazepan-3-one

Standard CAS: 61108-69-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
61108-69-8
Multi CAS
No
Molecular Formula
C5H9NO2
Molecular Weight
115.130000
Exact Mass
115.063329
InChI
InChI=1S/C5H9NO2/c7-5-4-8-3-1-2-6-5/h1-4H2,(H,6,7)
InChIKey
YNHIMQYJCDVCEG-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
8
Fraction Csp3
0.8
H-bond acceptors
2
H-bond donors
1
Molar refractivity
28.45
TPSA
38.33

LogP / Solubility

WLOGP
-0.48
MLOGP
-0.43
XLogP3
-0.4
Consensus LogP
-0.44
Log S (ESOL)
-0.25
Class (ESOL)
Very soluble
Log S (Ali)
-0.16
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.01
Class (SILICOS-IT)
Very soluble

ADME

GI absorption
Low
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)
-3.76

Drug-likeness / Medicinal Chemistry

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

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