![CAS 184174-82-1 2-AMINO-4,5,6,7-TETRAHYDRO-BENZO[B]THIOPHENE-3-CARBOXYLIC ACID ISOPROPYL ESTER molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/CB7106015.gif)
CAS RN: 184174-82-1
2-AMINO-4,5,6,7-TETRAHYDRO-BENZO[B]THIOPHENE-3-CARBOXYLIC ACID ISOPROPYL ESTER
Product Availability
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2 package records1 with current stock1 grade group
- Product code: starshine_CAS184174-82-1
- Purity/Analytical Methods: >99.0%
184174-82-1 / propan-2-yl 2-amino-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
Basic Information
CAS
184174-82-1
Multi CAS
No
Molecular Formula
C12H17NO2S
Molecular Weight
239.340000
Exact Mass
239.098000
SMILES
CC(C)OC(=O)C1=C(SC2=C1CCCC2)N
InChI
InChI=1S/C12H17NO2S/c1-7(2)15-12(14)10-8-5-3-4-6-9(8)16-11(10)13/h7H,3-6,13H2,1-2H3
InChIKey
ZSGGSRFAUQJEGT-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
16
Aromatic heavy atom count
5
Fraction Csp3
0.58
Rotatable bonds
2
H-bond acceptors
4
H-bond donors
1
Molar refractivity
65.92
TPSA
52.32
LogP / Solubility
WLOGP
2.77
MLOGP
2.45
XLogP3
3.7
Consensus LogP
2.97
Log S (ESOL)
-3.17
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.53
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.76
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)
-2.21
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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