![CAS 2082733-12-6 4-bromo-6-methoxybenzo[b]thiophene-2-carboxylic acid molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/2082733-12-6.png)
CAS RN: 2082733-12-6
4-bromo-6-methoxybenzo[b]thiophene-2-carboxylic acid
- Product code: SSC-097950
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 | Shenzhen | Inquiry |
2082733-12-6 / 4-bromo-6-methoxy-1-benzothiophene-2-carboxylic acid
Basic Information
CAS
2082733-12-6
Multi CAS
No
Molecular Formula
C10H7BrO3S
Molecular Weight
287.130000
Exact Mass
285.929930
SMILES
COC1=CC2=C(C=C(S2)C(=O)O)C(=C1)Br
InChI
InChI=1S/C10H7BrO3S/c1-14-5-2-7(11)6-4-9(10(12)13)15-8(6)3-5/h2-4H,1H3,(H,12,13)
InChIKey
ZIQLRTVAPKARCI-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
15
Aromatic heavy atom count
9
Fraction Csp3
0.1
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
63.04
TPSA
46.53
LogP / Solubility
WLOGP
3.37
MLOGP
2.98
XLogP3
3.5
Consensus LogP
3.28
Log S (ESOL)
-4.06
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.35
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.56
Class (SILICOS-IT)
Slightly 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)
-2.08
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
1.5
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