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CAS 53454-43-6 2-thia-6-azabicyclo[5.4.0]undeca-7,9,11-trien-5-one molecular structure lightbox
CAS RN: 53454-43-6

2-thia-6-azabicyclo[5.4.0]undeca-7,9,11-trien-5-one

  • Product code: SSC-160795
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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 53454-43-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

53454-43-6 / 3,5-dihydro-2H-1,5-benzothiazepin-4-one

Standard CAS: 53454-43-6 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
53454-43-6
Multi CAS
Yes
Molecular Formula
C9H9NOS
Molecular Weight
179.240000
Exact Mass
179.040485
InChI
InChI=1S/C9H9NOS/c11-9-5-6-12-8-4-2-1-3-7(8)10-9/h1-4H,5-6H2,(H,10,11)
InChIKey
VNUDPFLTWOKTKQ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.22
H-bond acceptors
2
H-bond donors
1
Molar refractivity
50.41
TPSA
29.1

LogP / Solubility

WLOGP
2.12
MLOGP
1.86
XLogP3
1.3
Consensus LogP
1.76
Log S (ESOL)
-2.66
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.56
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.59
Class (SILICOS-IT)
Moderately 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)
-2.31

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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