CAS RN: 736987-75-0
E-2-(Thiophen-3-yl)vinylboronic acid pinacol ester
- Product code: SSC-183102
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 |
736987-75-0 / 4,4,5,5-tetramethyl-2-[(E)-2-thiophen-3-ylethenyl]-1,3,2-dioxaborolane
Basic Information
CAS
736987-75-0
Multi CAS
Yes
Molecular Formula
BC12H17O2S
Molecular Weight
236.140000
Exact Mass
236.104231
InChI
InChI=1S/C12H17BO2S/c1-11(2)12(3,4)15-13(14-11)7-5-10-6-8-16-9-10/h5-9H,1-4H3/b7-5+
InChIKey
MIMMTIXICVRKJI-FNORWQNLSA-N
Computed Properties
Structural Parameters
Heavy atom count
16
Aromatic heavy atom count
5
Fraction Csp3
0.5
Rotatable bonds
2
H-bond acceptors
3
Molar refractivity
69.44
TPSA
18.46
LogP / Solubility
WLOGP
3.39
MLOGP
2.99
XLogP3
3.39
Consensus LogP
3.26
Log S (ESOL)
-3.54
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.95
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.25
Class (SILICOS-IT)
Slightly 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)
-1.75
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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