CAS RN: 559-94-4
4,4,5,5,6,6,6-HEPTAFLUORO-1-(2-THIENYL)-1,3-HEXANEDIONE
- Product code: SSC-163851
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 | Beijing | Inquiry |
559-94-4 / 4,4,5,5,6,6,6-heptafluoro-1-thiophen-2-ylhexane-1,3-dione
Basic Information
CAS
559-94-4
Multi CAS
Yes
Molecular Formula
C10F7H5O2S
Molecular Weight
322.200000
Exact Mass
321.989848
InChI
InChI=1S/C10H5F7O2S/c11-8(12,9(13,14)10(15,16)17)7(19)4-5(18)6-2-1-3-20-6/h1-3H,4H2
InChIKey
QHOQGOZSTQAYRH-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
20
Aromatic heavy atom count
5
Fraction Csp3
0.4
Rotatable bonds
5
H-bond acceptors
3
Molar refractivity
54.22
TPSA
34.14
LogP / Solubility
WLOGP
3.72
MLOGP
3.29
XLogP3
3.9
Consensus LogP
3.64
Log S (ESOL)
-4.04
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.89
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.44
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.04
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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![CAS 560-66-7 (2R)-2-[(3S,5S,10S,13R,14R,17R)-3-hydroxy-4,4,10,13,14-pentamethyl-2,3 ,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-m ethyl-5-methylidene-heptanoic acid molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/560-66-7.gif)
