CAS RN: 41757-95-3
4′-Acetylbenzo-15-crown 5-Ether
Product Availability
Choose a grade to view its available package options.
6 package records3 with current stock2 grade groups
- Product code: SSC-150118
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: ≥97%
- 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 | ≥97% | 0 Out of Stock | Hong Kong | Inquiry |
41757-95-3 / 1-(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-yl)ethanone
Basic Information
CAS
41757-95-3
Multi CAS
No
Molecular Formula
C16H22O6
Molecular Weight
310.340000
Exact Mass
310.141638
InChI
InChI=1S/C16H22O6/c1-13(17)14-2-3-15-16(12-14)22-11-9-20-7-5-18-4-6-19-8-10-21-15/h2-3,12H,4-11H2,1H3
InChIKey
XNJYHEGDUAQGEE-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
22
Aromatic heavy atom count
6
Fraction Csp3
0.56
Rotatable bonds
1
H-bond acceptors
6
Molar refractivity
79.89
TPSA
63.22
LogP / Solubility
WLOGP
1.71
MLOGP
1.52
XLogP3
0.1
Consensus LogP
1.11
Log S (ESOL)
-2.98
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.34
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.22
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.4
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
4
