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CAS 4504-94-3 DIBENZ[B,E]OXEPIN-11(6H)-ONE, 3-(TRIFLUOROMETHYL)- molecular structure lightbox
CAS RN: 4504-94-3

DIBENZ[B,E]OXEPIN-11(6H)-ONE, 3-(TRIFLUOROMETHYL)-

  • Product code: SSC-152906
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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: ＞97%
  • 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 4504-94-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞97% 0 Out of Stock Hong Kong Inquiry

4504-94-3 / 3-(trifluoromethyl)-6H-benzo[c][1]benzoxepin-11-one

Standard CAS: 4504-94-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
4504-94-3
Multi CAS
No
Molecular Formula
C15F3H9O2
Molecular Weight
278.220000
Exact Mass
278.055464
InChI
InChI=1S/C15H9F3O2/c16-15(17,18)10-5-6-12-13(7-10)20-8-9-3-1-2-4-11(9)14(12)19/h1-7H,8H2
InChIKey
LJXVSEITOIGFPP-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
20
Aromatic heavy atom count
12
Fraction Csp3
0.13
H-bond acceptors
2
Molar refractivity
65.65
TPSA
26.3

LogP / Solubility

WLOGP
3.83
MLOGP
3.38
XLogP3
3.8
Consensus LogP
3.67
Log S (ESOL)
-4.42
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.61
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.65
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)
-1.7

Drug-likeness / Medicinal Chemistry

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

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