CAS RN: 50971-49-8
5-(P-TOLYL)THIOPHENE-2-CARBOXYLICACIDMETHYLESTER
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250313 | 5mg | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS50971-49-8
- Purity/Analytical Methods: >99.0%
50971-49-8 / methyl 5-(4-methylphenyl)thiophene-2-carboxylate
Basic Information
CAS
50971-49-8
Multi CAS
No
Molecular Formula
C13H12O2S
Molecular Weight
232.300000
Exact Mass
232.055801
InChI
InChI=1S/C13H12O2S/c1-9-3-5-10(6-4-9)11-7-8-12(16-11)13(14)15-2/h3-8H,1-2H3
InChIKey
CMVNPQABPHBXIY-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
16
Aromatic heavy atom count
11
Fraction Csp3
0.15
Rotatable bonds
2
H-bond acceptors
3
Molar refractivity
65.83
TPSA
26.3
LogP / Solubility
WLOGP
3.51
MLOGP
3.09
XLogP3
3.8
Consensus LogP
3.47
Log S (ESOL)
-3.87
Class (ESOL)
Poorly soluble
Log S (Ali)
-4
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.32
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)
-1.64
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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