![CAS 351981-10-7 2-AMINO-6-(1,1-DIMETHYLPROPYL)-4,5,6,7-TETRAHYDROBENZO[B]THIOPHENE-3-CARBOXYLIC ACID METHYL ESTER molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/CB3446889(1).gif)
CAS RN: 351981-10-7
2-AMINO-6-(1,1-DIMETHYLPROPYL)-4,5,6,7-TETRAHYDROBENZO[B]THIOPHENE-3-CARBOXYLIC ACID METHYL ESTER
- Product code: SSC-142045
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: 0.25g
- Available purity: 0
- 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 |
|---|---|---|---|---|
| 0.25g | 0 | 0 Out of Stock | Hong Kong | Inquiry |
351981-10-7 / methyl 2-amino-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
Basic Information
CAS
351981-10-7
Multi CAS
No
Molecular Formula
C15H23NO2S
Molecular Weight
281.400000
Exact Mass
281.144950
InChI
InChI=1S/C15H23NO2S/c1-5-15(2,3)9-6-7-10-11(8-9)19-13(16)12(10)14(17)18-4/h9H,5-8,16H2,1-4H3
InChIKey
LPKSLOJMDBPGDS-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
19
Aromatic heavy atom count
5
Fraction Csp3
0.67
Rotatable bonds
3
H-bond acceptors
4
H-bond donors
1
Molar refractivity
79.66
TPSA
52.32
LogP / Solubility
WLOGP
3.66
MLOGP
3.23
XLogP3
5.1
Consensus LogP
4
Log S (ESOL)
-3.89
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.51
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.89
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.84
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
2
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