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: 0.25g
- 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 |
|---|---|---|---|---|
| 0.25g | ≥95% | 0 Out of Stock | Beijing | Inquiry |
72598-03-9 / tert-butyl 4-diphenylphosphanyl-2-(diphenylphosphanylmethyl)pyrrolidine-1-carboxylate
Basic Information
CAS
72598-03-9
Multi CAS
Yes
Molecular Formula
C34H37NO2P2
Molecular Weight
553.600000
Exact Mass
553.229953
InChI
InChI=1S/C34H37NO2P2/c1-34(2,3)37-33(36)35-25-32(39(30-20-12-6-13-21-30)31-22-14-7-15-23-31)24-27(35)26-38(28-16-8-4-9-17-28)29-18-10-5-11-19-29/h4-23,27,32H,24-26H2,1-3H3
InChIKey
BFMKBYZEJOQYIM-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
39
Aromatic heavy atom count
24
Fraction Csp3
0.26
Rotatable bonds
7
H-bond acceptors
2
Molar refractivity
168.14
TPSA
29.54
LogP / Solubility
WLOGP
6.63
MLOGP
5.88
XLogP3
7
Consensus LogP
6.5
Log S (ESOL)
-7.44
Class (ESOL)
Insoluble
Log S (Ali)
-8.89
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-9.6
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)
-1.39
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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