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: 5g
- 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 |
|---|---|---|---|---|
| 5g | ＞97% | 0 Out of Stock | Beijing | Inquiry |
21470-41-7 / 1-pentoxy-4-(4-pentoxyphenyl)benzene
Basic Information
CAS
21470-41-7
Multi CAS
No
Molecular Formula
C22H30O2
Molecular Weight
326.500000
Exact Mass
326.224580
SMILES
CCCCCOC1=CC=C(C=C1)C2=CC=C(C=C2)OCCCCC
InChI
InChI=1S/C22H30O2/c1-3-5-7-17-23-21-13-9-19(10-14-21)20-11-15-22(16-12-20)24-18-8-6-4-2/h9-16H,3-8,17-18H2,1-2H3
InChIKey
XTKHESQIKTWMCD-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
24
Aromatic heavy atom count
12
Fraction Csp3
0.45
Rotatable bonds
11
H-bond acceptors
2
Molar refractivity
101.92
TPSA
18.46
LogP / Solubility
WLOGP
6.49
MLOGP
5.73
XLogP3
7.1
Consensus LogP
6.44
Log S (ESOL)
-5.6
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.92
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.49
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-0.1
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5
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4′-Pentyloxybiphenyl-4-boronic Acid (contains varying amounts of Anhydride)
- CAS RN: 158937-25-8
- Product Code: SSC-067075
