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 | Shanghai | Inquiry |
1817735-43-5 / 2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethanesulfonic acid
Basic Information
CAS
1817735-43-5
Multi CAS
No
Molecular Formula
C8H19NO6S
Molecular Weight
257.310000
Exact Mass
257.093309
SMILES
C(COCCOCCOCCS(=O)(=O)O)N
InChI
InChI=1S/C8H19NO6S/c9-1-2-13-3-4-14-5-6-15-7-8-16(10,11)12/h1-9H2,(H,10,11,12)
InChIKey
KIPOASHUHFFELG-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
16
Fraction Csp3
1
Rotatable bonds
11
H-bond acceptors
6
H-bond donors
2
Molar refractivity
57.93
TPSA
108.08
LogP / Solubility
WLOGP
-1.12
MLOGP
-0.98
XLogP3
-4.6
Consensus LogP
-2.23
Log S (ESOL)
-0.01
Class (ESOL)
Very soluble
Log S (Ali)
-0.86
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-1.73
Class (SILICOS-IT)
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)
-5.08
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
No
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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