CAS RN: 70729-68-9
oxybis(ethane-2,1-diyloxyethane-2,1-diyl) bisheptanoate
- Product code: SSC-180476
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 |
70729-68-9 / 2-[2-[2-(2-heptanoyloxyethoxy)ethoxy]ethoxy]ethyl heptanoate
Basic Information
CAS
70729-68-9
Multi CAS
No
Molecular Formula
C22H42O7
Molecular Weight
418.600000
Exact Mass
418.293054
InChI
InChI=1S/C22H42O7/c1-3-5-7-9-11-21(23)28-19-17-26-15-13-25-14-16-27-18-20-29-22(24)12-10-8-6-4-2/h3-20H2,1-2H3
InChIKey
SSKNCQWPZQCABD-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
29
Fraction Csp3
0.91
Rotatable bonds
22
H-bond acceptors
7
Molar refractivity
111.89
TPSA
80.29
LogP / Solubility
WLOGP
4.06
MLOGP
3.6
XLogP3
4.5
Consensus LogP
4.05
Log S (ESOL)
-3.54
Class (ESOL)
Poorly soluble
Log S (Ali)
-5.93
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-8.39
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.39
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
No
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5
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