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
Reference Pack Sizes
Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 1g | ≥95% | 0 Out of Stock | Shenzhen | Inquiry |
52754-92-4 / diphenyliodanium;hexafluoroantimony(1-)
Basic Information
CAS
52754-92-4
Multi CAS
Yes
Molecular Formula
BC12F6H10IS
Molecular Weight
516.860000
Exact Mass
515.876950
InChI
InChI=1S/C12H10I.6FH.Sb/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;;;;;;;/h1-10H;6*1H;/q+1;;;;;;;+5/p-6
InChIKey
MQGZQWMSOMMOAC-UHFFFAOYSA-H
Computed Properties
Structural Parameters
Heavy atom count
20
Aromatic heavy atom count
12
Rotatable bonds
2
H-bond acceptors
7
Molar refractivity
62.68
TPSA
0.0000
LogP / Solubility
WLOGP
1.96
MLOGP
1.76
XLogP3
1.96
Consensus LogP
1.89
Log S (ESOL)
-4.59
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.21
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.88
Class (SILICOS-IT)
Slightly 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)
-4.48
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
![CAS 52758-87-9 2-[(pyridin-4-ylMethyl)sulfanyl]acetic acid molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/52758-87-9.gif)
