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CAS 2896-98-2 1,4-Thiazepan-5-one molecular structure lightbox
CAS RN: 2896-98-2

1,4-Thiazepan-5-one

  • Product code: SSC-131035
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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: 0.25g
  • 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 2896-98-2
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.25g ≥95% 0 Out of Stock Shenzhen Inquiry

2896-98-2 / 1,4-thiazepan-5-one

Standard CAS: 2896-98-2 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
2896-98-2
Multi CAS
Yes
Molecular Formula
C5H9NOS
Molecular Weight
131.200000
Exact Mass
131.040485
InChI
InChI=1S/C5H9NOS/c7-5-1-3-8-4-2-6-5/h1-4H2,(H,6,7)
InChIKey
YBUWZZKYXPWDGO-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
8
Fraction Csp3
0.8
H-bond acceptors
2
H-bond donors
1
Molar refractivity
34.95
TPSA
29.1

LogP / Solubility

WLOGP
0.24
MLOGP
0.2
XLogP3
-0.1
Consensus LogP
0.11
Log S (ESOL)
-0.8
Class (ESOL)
Very soluble
Log S (Ali)
-0.81
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.71
Class (SILICOS-IT)
Very 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)
-3.35

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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