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CAS 98251-31-1 4-Phenyldibenzothiophene molecular structure lightbox
CAS RN: 98251-31-1

4-Phenyldibenzothiophene

  • Product code: SSC-212600
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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 98251-31-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

98251-31-1 / 4-phenyldibenzothiophene

Standard CAS: 98251-31-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
98251-31-1
Multi CAS
No
Molecular Formula
C18H12S
Molecular Weight
260.400000
Exact Mass
260.065972
InChI
InChI=1S/C18H12S/c1-2-7-13(8-3-1)14-10-6-11-16-15-9-4-5-12-17(15)19-18(14)16/h1-12H
InChIKey
BMCNAHBDZUYGJG-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
19
Aromatic heavy atom count
19
Rotatable bonds
1
H-bond acceptors
1
Molar refractivity
84.77
TPSA
28.2000

LogP / Solubility

WLOGP
5.72
MLOGP
5.04
XLogP3
5.9
Consensus LogP
5.55
Log S (ESOL)
-5.73
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.83
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.22
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
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)
-0.25

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2

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