![CAS 853336-96-6 (1R)-1-(diphenylphosphino)-2-[(1S)-1-(diphenylphosphino)ethyl]-Ferrocene molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/853336-96-6.gif)
CAS RN: 853336-96-6
(1R)-1-(diphenylphosphino)-2-[(1S)-1-(diphenylphosphino)ethyl]-Ferrocene
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20251003 | 50mg / 250mg | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS853336-96-6
- Purity/Analytical Methods: >99.0%
853336-96-6 / cyclopenta-1,3-diene;[(1S)-1-(2-diphenylphosphanylcyclopenta-2,4-dien-1-yl)ethyl]-diphenylphosphane;iron(2+)
Basic Information
CAS
853336-96-6
Multi CAS
Yes
Molecular Formula
C36H32FEP2
Molecular Weight
582.400000
Exact Mass
582.132861
InChI
InChI=1S/C31H27P2.C5H5.Fe/c1-25(32(26-15-6-2-7-16-26)27-17-8-3-9-18-27)30-23-14-24-31(30)33(28-19-10-4-11-20-28)29-21-12-5-13-22-29;1-2-4-5-3-1;/h2-25H,1H3;1-5H;/q2*-1;+2/t25-;;/m0../s1
InChIKey
UXNQGJXYCPLETH-WLOLSGMKSA-N
Computed Properties
Structural Parameters
Heavy atom count
39
Aromatic heavy atom count
34
Fraction Csp3
0.06
Rotatable bonds
7
H-bond acceptors
2
Molar refractivity
170.26
TPSA
0.0000
LogP / Solubility
WLOGP
7.76
MLOGP
6.88
XLogP3
7.76
Consensus LogP
7.47
Log S (ESOL)
-8.52
Class (ESOL)
Insoluble
Log S (Ali)
-9.94
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-10.73
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-0.76
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
6
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