CAS RN: 89672-77-5
Zirconocene Bis(trifluoromethanesulfonate) Tetrahydrofuran Adduct
- Product code: SSC-201708
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 | Shanghai | Inquiry |
89672-77-5 / bis(cyclopenta-1,3-diene);oxolane;bis(trifluoromethanesulfonate);zirconium(4+)
Basic Information
CAS
89672-77-5
Multi CAS
Yes
Molecular Formula
C16F6H18O7S2Zr
Molecular Weight
591.700000
Exact Mass
589.944513
InChI
InChI=1S/2C5H5.C4H8O.2CHF3O3S.Zr/c3*1-2-4-5-3-1;2*2-1(3,4)8(5,6)7;/h2*1-5H;1-4H2;2*(H,5,6,7);/q2*-1;;;;+4/p-2
InChIKey
PBEWNPDBTAIIFH-UHFFFAOYSA-L
Computed Properties
Structural Parameters
Heavy atom count
32
Aromatic heavy atom count
10
Fraction Csp3
0.38
H-bond acceptors
7
Molar refractivity
95.63
TPSA
123.63
LogP / Solubility
WLOGP
3.71
MLOGP
3.31
XLogP3
3.71
Consensus LogP
3.58
Log S (ESOL)
-6.08
Class (ESOL)
Insoluble
Log S (Ali)
-7.09
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.58
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-3.7
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
2.5
