CAS RN: 1268060-76-9
3-(2-Octyldodecyl)thiophene
Product Availability
Choose a grade to view its available package options.
4 package records4 with current stock1 grade group
- Product code: SSC-033999
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 | Hong Kong | Inquiry |
1268060-76-9 / 3-(2-octyldodecyl)thiophene
Basic Information
CAS
1268060-76-9
Multi CAS
No
Molecular Formula
C24H44S
Molecular Weight
364.700000
Exact Mass
364.316373
SMILES
CCCCCCCCCCC(CCCCCCCC)CC1=CSC=C1
InChI
InChI=1S/C24H44S/c1-3-5-7-9-11-12-14-16-18-23(21-24-19-20-25-22-24)17-15-13-10-8-6-4-2/h19-20,22-23H,3-18,21H2,1-2H3
InChIKey
CRKVMRJSMBQYRV-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
25
Aromatic heavy atom count
5
Fraction Csp3
0.83
Rotatable bonds
18
H-bond acceptors
1
Molar refractivity
116.73
TPSA
28.2000
LogP / Solubility
WLOGP
9.19
MLOGP
8.11
XLogP3
11.9
Consensus LogP
9.73
Log S (ESOL)
-6.85
Class (ESOL)
Insoluble
Log S (Ali)
-9.18
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-11.82
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
1.58
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
3
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