![CAS 350996-90-6 2-AMINO-4,5,6,7,8,9-HEXAHYDRO-CYCLOOCTA[B]-THIOPHENE-3-CARBOXYLIC ACID METHYL ESTER molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/350996-90-6.gif)
CAS RN: 350996-90-6
2-AMINO-4,5,6,7,8,9-HEXAHYDRO-CYCLOOCTA[B]-THIOPHENE-3-CARBOXYLIC ACID METHYL ESTER
- Product code: SSC-141824
Historical Factory Record
Historical Supply Reference
This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.
- Pack sizes on record: 1g
- Available purity: ≥95%
- Inventory rows with stock: 0
- Bulk packaging: confirmed by inquiry
Reference Pack Sizes
Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 1g | ≥95% | 0 Out of Stock | Beijing | Inquiry |
350996-90-6 / methyl 2-amino-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate
Basic Information
CAS
350996-90-6
Multi CAS
Yes
Molecular Formula
C12H17NO2S
Molecular Weight
239.340000
Exact Mass
239.098000
InChI
InChI=1S/C12H17NO2S/c1-15-12(14)10-8-6-4-2-3-5-7-9(8)16-11(10)13/h2-7,13H2,1H3
InChIKey
KMQMOTGFHOYIBQ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
16
Aromatic heavy atom count
5
Fraction Csp3
0.58
Rotatable bonds
1
H-bond acceptors
4
H-bond donors
1
Molar refractivity
65.95
TPSA
52.32
LogP / Solubility
WLOGP
2.78
MLOGP
2.45
XLogP3
4
Consensus LogP
3.08
Log S (ESOL)
-3.24
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.53
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.64
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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