CAS RN: 1268060-77-0
2-Bromo-3-(2-octyldodecyl)thiophene
Product Availability
Choose a grade to view its available package options.
4 package records0 with current stock2 grade groups
- Product code: SSC-034000
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 |
1268060-77-0 / 2-bromo-3-(2-octyldodecyl)thiophene
Basic Information
CAS
1268060-77-0
Multi CAS
No
Molecular Formula
C24H43BrS
Molecular Weight
443.600000
Exact Mass
442.226890
SMILES
CCCCCCCCCCC(CCCCCCCC)CC1=C(SC=C1)Br
InChI
InChI=1S/C24H43BrS/c1-3-5-7-9-11-12-14-16-18-22(17-15-13-10-8-6-4-2)21-23-19-20-26-24(23)25/h19-20,22H,3-18,21H2,1-2H3
InChIKey
MQXOLNIXHNEXIV-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
26
Aromatic heavy atom count
5
Fraction Csp3
0.83
Rotatable bonds
18
H-bond acceptors
1
Molar refractivity
124.43
TPSA
28.2000
LogP / Solubility
WLOGP
9.95
MLOGP
8.79
XLogP3
12.9
Consensus LogP
10.55
Log S (ESOL)
-7.81
Class (ESOL)
Insoluble
Log S (Ali)
-10.38
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-12.96
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)
1.64
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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