![CAS 35212-88-5 3-AMINO-4-METHOXY-BENZO[B]THIOPHENE-2-CARBOXYLIC ACID METHYL ESTER molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/35212-88-5.gif)
CAS RN: 35212-88-5
3-AMINO-4-METHOXY-BENZO[B]THIOPHENE-2-CARBOXYLIC ACID METHYL ESTER
- Product code: SSC-142082
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: ＞97%
- 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 | ＞97% | 0 Out of Stock | Shanghai | Inquiry |
35212-88-5 / methyl 3-amino-4-methoxy-1-benzothiophene-2-carboxylate
Basic Information
CAS
35212-88-5
Multi CAS
No
Molecular Formula
C11H11NO3S
Molecular Weight
237.280000
Exact Mass
237.045964
InChI
InChI=1S/C11H11NO3S/c1-14-6-4-3-5-7-8(6)9(12)10(16-7)11(13)15-2/h3-5H,12H2,1-2H3
InChIKey
RTQFKIXDQUQACB-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
16
Aromatic heavy atom count
9
Fraction Csp3
0.18
Rotatable bonds
2
H-bond acceptors
5
H-bond donors
1
Molar refractivity
64.13
TPSA
61.55
LogP / Solubility
WLOGP
2.28
MLOGP
2.01
XLogP3
3
Consensus LogP
2.43
Log S (ESOL)
-3.03
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.15
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.33
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.55
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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