![CAS 1004784-50-2 4,4,5,5-tetramethyl-2-(thieno[3,2-b]thiophen-2-yl)-1,3,2-dioxaborolane molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1004784-50-2.gif)
CAS RN: 1004784-50-2
4,4,5,5-tetramethyl-2-(thieno[3,2-b]thiophen-2-yl)-1,3,2-dioxaborolane
Product Availability
Choose a grade to view its available package options.
1 package records1 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20260626 | 200mg / 1g / 5g | Confirm by inquiry | Shanghai | Inquiry |
- Product code: starshine_CAS1004784-50-2
- Purity/Analytical Methods: >99.0%
1004784-50-2 / 4,4,5,5-tetramethyl-2-thieno[3,2-b]thiophen-5-yl-1,3,2-dioxaborolane
4,4,5,5-tetramethyl-2-(thieno[3,2-b]thiophen-2-yl)-1,3,2-dioxaborolane | MFCD24386909 | 4,4,5,5-tetramethyl-2-thieno[3,2-b]thiophen-5-yl-1,3,2-dioxaborolane
Basic Information
CAS
1004784-50-2
Multi CAS
No
Molecular Formula
C12H15BO2S2
Molecular Weight
266.200000
Exact Mass
266.060652
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=CC3=C(S2)C=CS3
InChI
InChI=1S/C12H15BO2S2/c1-11(2)12(3,4)15-13(14-11)10-7-9-8(17-10)5-6-16-9/h5-7H,1-4H3
InChIKey
ZOGRODFFPRPMDQ-UHFFFAOYSA-N
Synonyms
4,4,5,5-tetramethyl-2-(thieno[3,2-b]thiophen-2-yl)-1,3,2-dioxaborolane
MFCD24386909
4,4,5,5-tetramethyl-2-thieno[3,2-b]thiophen-5-yl-1,3,2-dioxaborolane
4,4,5,5-tetramethyl-2-{thieno[3,2-b]thiophen-2-yl}-1,3,2-dioxaborolane
Thieno[3,2-b]thiophene-2-boronic acid pinacol ester
Computed Properties
Structural Parameters
Heavy atom count
17
Aromatic heavy atom count
8
Fraction Csp3
0.5
Rotatable bonds
1
H-bond acceptors
4
Molar refractivity
75.42
TPSA
18.46
LogP / Solubility
WLOGP
3.26
MLOGP
2.88
XLogP3
3.26
Consensus LogP
3.13
Log S (ESOL)
-3.83
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.1
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.22
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.03
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5
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