![CAS 832113-97-0 1-(2-AMINO-4,5,6,7-TETRAHYDRO-BENZO[B]THIOPHEN)-2-METHYL-PROPAN-1-ONE molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/CB8448257.gif)
CAS RN: 832113-97-0
1-(2-AMINO-4,5,6,7-TETRAHYDRO-BENZO[B]THIOPHEN)-2-METHYL-PROPAN-1-ONE
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20251028 | 1g / 5g | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS832113-97-0
- Purity/Analytical Methods: >99.0%
832113-97-0 / 1-(2-amino-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-2-methylpropan-1-one
Basic Information
CAS
832113-97-0
Multi CAS
No
Molecular Formula
C12H17NOS
Molecular Weight
223.340000
Exact Mass
223.103085
InChI
InChI=1S/C12H17NOS/c1-7(2)11(14)10-8-5-3-4-6-9(8)15-12(10)13/h7H,3-6,13H2,1-2H3
InChIKey
AXHRYLLDVLOGDF-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
15
Aromatic heavy atom count
5
Fraction Csp3
0.58
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
64.54
TPSA
43.09
LogP / Solubility
WLOGP
3.05
MLOGP
2.68
XLogP3
3.8
Consensus LogP
3.18
Log S (ESOL)
-3.26
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.59
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.88
Class (SILICOS-IT)
Poorly 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)
-1.92
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
PAINS alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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