CAS RN: 186521-81-3
ETHYL 5-BROMO-4-METHYL-2-THIOPHENECARBOXYLATE
- Product code: SSC-086654
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 | Beijing | Inquiry |
186521-81-3 / ethyl 5-bromo-4-methylthiophene-2-carboxylate
Basic Information
CAS
186521-81-3
Multi CAS
No
Molecular Formula
C8H9BrO2S
Molecular Weight
249.130000
Exact Mass
247.950660
SMILES
CCOC(=O)C1=CC(=C(S1)Br)C
InChI
InChI=1S/C8H9BrO2S/c1-3-11-8(10)6-4-5(2)7(9)12-6/h4H,3H2,1-2H3
InChIKey
VSBONPDAWGFCKG-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
12
Aromatic heavy atom count
5
Fraction Csp3
0.38
Rotatable bonds
2
H-bond acceptors
3
Molar refractivity
52.71
TPSA
26.3
LogP / Solubility
WLOGP
3
MLOGP
2.64
XLogP3
3.5
Consensus LogP
3.05
Log S (ESOL)
-3.45
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.77
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.01
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
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.11
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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