CAS RN: 53562-51-9
2-Methyl-3-thiophenecarboxylic acid methyl ester
- Product code: SSC-160918
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: 5g
- 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 |
|---|---|---|---|---|
| 5g | ＞97% | 0 Out of Stock | Beijing | Inquiry |
53562-51-9 / methyl 2-methylthiophene-3-carboxylate
Basic Information
CAS
53562-51-9
Multi CAS
No
Molecular Formula
C7H8O2S
Molecular Weight
156.200000
Exact Mass
156.024501
InChI
InChI=1S/C7H8O2S/c1-5-6(3-4-10-5)7(8)9-2/h3-4H,1-2H3
InChIKey
CCNDEWOBDKZGAD-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
10
Aromatic heavy atom count
5
Fraction Csp3
0.29
Rotatable bonds
1
H-bond acceptors
3
Molar refractivity
40.4
TPSA
26.3
LogP / Solubility
WLOGP
1.84
MLOGP
1.62
XLogP3
1.9
Consensus LogP
1.79
Log S (ESOL)
-2.27
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.17
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.33
Class (SILICOS-IT)
Moderately 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)
-2.36
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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