![CAS 108046-16-8 4-AMINO-4,5-DIHYDRO-6H-CYCLOPENTA[B]THIOPHEN-6-ONE HYDROCHLORIDE molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/108046-16-8(2).gif)
CAS RN: 108046-16-8
4-AMINO-4,5-DIHYDRO-6H-CYCLOPENTA[B]THIOPHEN-6-ONE HYDROCHLORIDE
Product Availability
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4 package records3 with current stock1 grade group
- Product code: starshine_CAS108046-16-8
- Purity/Analytical Methods: >99.0%
108046-16-8 / 4-amino-4,5-dihydrocyclopenta[b]thiophen-6-one;hydrochloride
4-amino-4,5-dihydro-6H-cyclopenta[b]thiophen-6-one hydrochloride | 4-Amino-4H-cyclopenta[b]thiophen-6(5H)-one hydrochloride | MFCD03791250
Basic Information
CAS
108046-16-8
Multi CAS
Yes
Molecular Formula
C7H8ClNOS
Molecular Weight
189.660000
Exact Mass
189.001513
SMILES
C1C(C2=C(C1=O)SC=C2)N.Cl
InChI
InChI=1S/C7H7NOS.ClH/c8-5-3-6(9)7-4(5)1-2-10-7;/h1-2,5H,3,8H2;1H
InChIKey
VLJFWONKQWZPGU-UHFFFAOYSA-N
Synonyms
4-amino-4,5-dihydro-6H-cyclopenta[b]thiophen-6-one hydrochloride
4-Amino-4H-cyclopenta[b]thiophen-6(5H)-one hydrochloride
MFCD03791250
4-amino-4,5-dihydrocyclopenta[b]thiophen-6-one;hydrochloride
NSC687361
Computed Properties
Structural Parameters
Heavy atom count
11
Aromatic heavy atom count
5
Fraction Csp3
0.29
H-bond acceptors
3
H-bond donors
1
Molar refractivity
47.44
TPSA
43.09
LogP / Solubility
WLOGP
1.76
MLOGP
1.54
XLogP3
1.76
Consensus LogP
1.69
Log S (ESOL)
-2.46
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.38
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.35
Class (SILICOS-IT)
Moderately 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)
-2.63
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2
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