![CAS 1281324-46-6 Boronicacid,B,B’-thieno[3,2-b]thiophene-2,5-diylbis- molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1281324-46-6.gif)
CAS RN: 1281324-46-6
Boronicacid,B,B’-thieno[3,2-b]thiophene-2,5-diylbis-
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4 package records3 with current stock1 grade group
- Product code: starshine_CAS1281324-46-6
- Purity/Analytical Methods: >99.0%
1281324-46-6 / (5-boronothieno[3,2-b]thiophen-2-yl)boronic acid
Basic Information
CAS
1281324-46-6
Multi CAS
No
Molecular Formula
C6H6B2O4S2
Molecular Weight
227.900000
Exact Mass
227.989361
SMILES
B(C1=CC2=C(S1)C=C(S2)B(O)O)(O)O
InChI
InChI=1S/C6H6B2O4S2/c9-7(10)5-1-3-4(14-5)2-6(13-3)8(11)12/h1-2,9-12H
InChIKey
HFFDLFTXSSJBAT-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
8
Rotatable bonds
2
H-bond acceptors
6
H-bond donors
4
Molar refractivity
59.35
TPSA
80.92
LogP / Solubility
WLOGP
-1.68
MLOGP
-1.47
XLogP3
-1.68
Consensus LogP
-1.61
Log S (ESOL)
-0.49
Class (ESOL)
Very soluble
Log S (Ali)
-0.22
Class (Ali)
Very soluble
Log S (SILICOS-IT)
0.01
Class (SILICOS-IT)
Highly soluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-5.3
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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