![CAS 1086138-36-4 Bis[2-(di-1-adamantylphosphino)ethyl]amine, min. 97% molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1086138-36-4.gif)
CAS RN: 1086138-36-4
Bis[2-(di-1-adamantylphosphino)ethyl]amine, min. 97%
Product Availability
Choose a grade to view its available package options.
3 package records1 with current stock1 grade group
- Product code: SSC-009860
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 | Shanghai | Inquiry |
1086138-36-4 / 2-[bis(1-adamantyl)phosphanyl]-N-[2-[bis(1-adamantyl)phosphanyl]ethyl]ethanamine
bis(2-(Di(adamantan-1-yl)phosphino)ethyl)amine | MFCD17018779 | 2-[bis(1-adamantyl)phosphanyl]-N-[2-[bis(1-adamantyl)phosphanyl]ethyl]ethanamine
Basic Information
CAS
1086138-36-4
Multi CAS
Yes
Molecular Formula
C44H69NP2
Molecular Weight
674.000000
Exact Mass
673.490525
SMILES
C1C2CC3CC1CC(C2)(C3)P(CCNCCP(C45CC6CC(C4)CC(C6)C5)C78CC9CC(C7)CC(C9)C8)C12CC3CC(C1)CC(C3)C2
InChI
InChI=1S/C44H69NP2/c1(3-46(41-17-29-5-30(18-41)7-31(6-29)19-41)42-20-32-8-33(21-42)10-34(9-32)22-42)45-2-4-47(43-23-35-11-36(24-43)13-37(12-35)25-43)44-26-38-14-39(27-44)16-40(15-38)28-44/h29-40,45H,1-28H2
InChIKey
KBHQOEPPHGCYHC-UHFFFAOYSA-N
Synonyms
bis(2-(Di(adamantan-1-yl)phosphino)ethyl)amine
MFCD17018779
2-[bis(1-adamantyl)phosphanyl]-N-[2-[bis(1-adamantyl)phosphanyl]ethyl]ethanamine
BIS[2-(DIADAMANTYLPHOSPHINO)ETHYL]AMINE
Bis[2-(di-1-adamantylphosphino)ethyl]amine
Computed Properties
Structural Parameters
Heavy atom count
47
Fraction Csp3
1
Rotatable bonds
10
H-bond acceptors
1
H-bond donors
1
Molar refractivity
200.06
TPSA
12.03
LogP / Solubility
WLOGP
11.41
MLOGP
10.1
XLogP3
9.9
Consensus LogP
10.47
Log S (ESOL)
-10.55
Class (ESOL)
Insoluble
Log S (Ali)
-13.33
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-14.72
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
1.27
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
10
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