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 |
2512227-13-1 / 1-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethyl]pyrrole-2,5-dione;2,2,2-trifluoroacetic acid
Basic Information
CAS
2512227-13-1
Multi CAS
Yes
Molecular Formula
C16F3H25N2O8
Molecular Weight
430.370000
Exact Mass
430.156300
InChI
InChI=1S/C14H24N2O6.C2HF3O2/c15-3-5-19-7-9-21-11-12-22-10-8-20-6-4-16-13(17)1-2-14(16)18;3-2(4,5)1(6)7/h1-2H,3-12,15H2;(H,6,7)
InChIKey
VZGVXVADGJIXQP-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
29
Fraction Csp3
0.69
Rotatable bonds
14
H-bond acceptors
8
H-bond donors
2
Molar refractivity
91.88
TPSA
137.62
LogP / Solubility
WLOGP
-0.43
MLOGP
-0.35
XLogP3
-0.43
Consensus LogP
-0.4
Log S (ESOL)
-1.31
Class (ESOL)
Soluble
Log S (Ali)
-2.78
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.78
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-5.65
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5
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