![CAS 912331-27-2 3-Methyl-benzo[b]thiophene-2-boronic acid molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/912331-27-2.gif)
CAS RN: 912331-27-2
3-Methyl-benzo[b]thiophene-2-boronic acid
Product Availability
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4 package records0 with current stock1 grade group
- Product code: starshine_CAS912331-27-2
- Purity/Analytical Methods: >99.0%
912331-27-2 / (3-methyl-1-benzothiophen-2-yl)boronic acid
Basic Information
CAS
912331-27-2
Multi CAS
No
Molecular Formula
BC9H9O2S
Molecular Weight
192.050000
Exact Mass
192.041631
InChI
InChI=1S/C9H9BO2S/c1-6-7-4-2-3-5-8(7)13-9(6)10(11)12/h2-5,11-12H,1H3
InChIKey
CSWLIEDSUBZBDL-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
9
Fraction Csp3
0.11
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
2
Molar refractivity
56.39
TPSA
40.46
LogP / Solubility
WLOGP
0.89
MLOGP
0.78
XLogP3
0.89
Consensus LogP
0.85
Log S (ESOL)
-2.04
Class (ESOL)
Moderately soluble
Log S (Ali)
-1.78
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.77
Class (SILICOS-IT)
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)
-3.26
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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