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 |
2195075-62-6 / 3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid
Basic Information
CAS
2195075-62-6
Multi CAS
No
Molecular Formula
C51H101N3O26
Molecular Weight
1172.400000
Exact Mass
1171.667330
SMILES
C(COCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCN=[N+]=[N-])C(=O)O
InChI
InChI=1S/C51H101N3O26/c52-54-53-2-4-58-6-8-60-10-12-62-14-16-64-18-20-66-22-24-68-26-28-70-30-32-72-34-36-74-38-40-76-42-44-78-46-48-80-50-49-79-47-45-77-43-41-75-39-37-73-35-33-71-31-29-69-27-25-67-23-21-65-19-17-63-15-13-61-11-9-59-7-5-57-3-1-51(55)56/h1-50H2,(H,55,56)
InChIKey
DLBYIOOMXALGRA-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
80
Fraction Csp3
0.98
Rotatable bonds
75
H-bond acceptors
26
H-bond donors
1
Molar refractivity
285.92
TPSA
307.58
LogP / Solubility
WLOGP
1.17
MLOGP
1.15
XLogP3
-2.9
Consensus LogP
-0.19
Log S (ESOL)
-2.9
Class (ESOL)
Moderately soluble
Log S (Ali)
-10.02
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-17.25
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-9.04
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
4
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