![CAS 163169-14-0 (2R)-1-[(4S)-4,5-dihydro-4-(phenylMethyl)-2-oxazolyl]-2-(diphenylphosphino)-Ferrocene molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/163169-14-0.gif)
CAS RN: 163169-14-0
(2R)-1-[(4S)-4,5-dihydro-4-(phenylMethyl)-2-oxazolyl]-2-(diphenylphosphino)-Ferrocene
Product Availability
Choose a grade to view its available package options.
3 package records3 with current stock1 grade group
- Product code: SSC-070848
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 |
163169-14-0 / [2-[(4S)-4-benzyl-4,5-dihydro-1,3-oxazol-2-yl]cyclopentyl]-diphenylphosphane;cyclopentane;iron
Basic Information
CAS
163169-14-0
Multi CAS
No
Molecular Formula
C32H38FeNOP
Molecular Weight
539.500000
Exact Mass
539.204037
SMILES
C1CCCC1.C1CC(C(C1)P(C2=CC=CC=C2)C3=CC=CC=C3)C4=N[C@H](CO4)CC5=CC=CC=C5.[Fe]
InChI
InChI=1S/C27H28NOP.C5H10.Fe/c1-4-11-21(12-5-1)19-22-20-29-27(28-22)25-17-10-18-26(25)30(23-13-6-2-7-14-23)24-15-8-3-9-16-24;1-2-4-5-3-1;/h1-9,11-16,22,25-26H,10,17-20H2;1-5H2;/t22-,25?,26?;;/m0../s1
InChIKey
AHNAZBVGOQRHRL-DWTZWZGBSA-N
Computed Properties
Structural Parameters
Heavy atom count
36
Aromatic heavy atom count
18
Fraction Csp3
0.41
Rotatable bonds
6
H-bond acceptors
2
Molar refractivity
150.61
TPSA
21.59
LogP / Solubility
WLOGP
7.28
MLOGP
6.44
XLogP3
7.28
Consensus LogP
7
Log S (ESOL)
-7.74
Class (ESOL)
Insoluble
Log S (Ali)
-9.24
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-9.93
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
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-0.84
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
7
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