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CAS 1469-28-9 8-Chlorodibenzo[b,f]thiepin-10(11H)-one molecular structure lightbox
CAS RN: 1469-28-9

8-Chlorodibenzo[b,f]thiepin-10(11H)-one

  • Product code: SSC-057774
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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: 5g
  • 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 1469-28-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥95% 0 Out of Stock Beijing Inquiry

1469-28-9 / 3-chloro-6H-benzo[b][1]benzothiepin-5-one

Standard CAS: 1469-28-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1469-28-9
Multi CAS
No
Molecular Formula
C14H9ClOS
Molecular Weight
260.700000
Exact Mass
260.006264
SMILES
C1C2=CC=CC=C2SC3=C(C1=O)C=C(C=C3)Cl
InChI
InChI=1S/C14H9ClOS/c15-10-5-6-14-11(8-10)12(16)7-9-3-1-2-4-13(9)17-14/h1-6,8H,7H2
InChIKey
RFEQOXYRLRIDPF-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
17
Aromatic heavy atom count
12
Fraction Csp3
0.07
H-bond acceptors
2
Molar refractivity
70.05
TPSA
17.07

LogP / Solubility

WLOGP
4.23
MLOGP
3.73
XLogP3
4.1
Consensus LogP
4.02
Log S (ESOL)
-4.64
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.75
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.87
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.31

Drug-likeness / Medicinal Chemistry

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

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