CAS RN: 960524-18-9
3-Dodecyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophene
Product Availability
Choose a grade to view its available package options.
2 package records0 with current stock1 grade group
- Product code: SSC-211879
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 | Beijing | Inquiry |
960524-18-9 / 2-(3-dodecylthiophen-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
Basic Information
CAS
960524-18-9
Multi CAS
No
Molecular Formula
BC22H39O2S
Molecular Weight
378.400000
Exact Mass
378.276382
InChI
InChI=1S/C22H39BO2S/c1-6-7-8-9-10-11-12-13-14-15-16-19-17-18-26-20(19)23-24-21(2,3)22(4,5)25-23/h17-18H,6-16H2,1-5H3
InChIKey
VOFQGWRXFFSUGR-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
26
Aromatic heavy atom count
5
Fraction Csp3
0.82
Rotatable bonds
12
H-bond acceptors
3
Molar refractivity
115.58
TPSA
18.46
LogP / Solubility
WLOGP
6.51
MLOGP
5.75
XLogP3
6.51
Consensus LogP
6.26
Log S (ESOL)
-5.64
Class (ESOL)
Slightly soluble
Log S (Ali)
-7.36
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.96
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)
-0.41
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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