![CAS 1820715-66-9 6-Bromo-3-methyl-benzo[b]thiophene-2-carboxylic acid methyl ester molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1820715-66-9.gif)
CAS RN: 1820715-66-9
6-Bromo-3-methyl-benzo[b]thiophene-2-carboxylic acid methyl ester
- Product code: SSC-082920
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 | Shanghai | Inquiry |
1820715-66-9 / methyl 6-bromo-3-methyl-1-benzothiophene-2-carboxylate
Basic Information
CAS
1820715-66-9
Multi CAS
No
Molecular Formula
C11H9BrO2S
Molecular Weight
285.160000
Exact Mass
283.950660
SMILES
CC1=C(SC2=C1C=CC(=C2)Br)C(=O)OC
InChI
InChI=1S/C11H9BrO2S/c1-6-8-4-3-7(12)5-9(8)15-10(6)11(13)14-2/h3-5H,1-2H3
InChIKey
BERCDIQVCIDCMU-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
15
Aromatic heavy atom count
9
Fraction Csp3
0.18
Rotatable bonds
1
H-bond acceptors
3
Molar refractivity
65.6
TPSA
26.3
LogP / Solubility
WLOGP
3.76
MLOGP
3.32
XLogP3
4.2
Consensus LogP
3.76
Log S (ESOL)
-4.35
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.61
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.75
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.79
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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