![CAS 376584-76-8 2-BENZO[B]THIOPHENE-2-BORONIC ACID PINACOL ESTER molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/376584-76-8.gif)
CAS RN: 376584-76-8
2-BENZO[B]THIOPHENE-2-BORONIC ACID PINACOL ESTER
Product Availability
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4 package records4 with current stock2 grade groups
- Product code: starshine_CAS376584-76-8
- Purity/Analytical Methods: >99.0%
376584-76-8 / 2-(1-benzothiophen-3-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
Basic Information
CAS
376584-76-8
Multi CAS
Yes
Molecular Formula
BC14H17O2S
Molecular Weight
260.200000
Exact Mass
260.104231
InChI
InChI=1S/C14H17BO2S/c1-13(2)14(3,4)17-15(16-13)12-9-10-7-5-6-8-11(10)18-12/h5-9H,1-4H3
InChIKey
RQIATWFGYKTVCM-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
18
Aromatic heavy atom count
9
Fraction Csp3
0.43
Rotatable bonds
1
H-bond acceptors
3
Molar refractivity
77.54
TPSA
18.46
LogP / Solubility
WLOGP
3.2
MLOGP
2.82
XLogP3
3.2
Consensus LogP
3.07
Log S (ESOL)
-3.77
Class (ESOL)
Poorly soluble
Log S (Ali)
-4
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.13
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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