![CAS 339009-58-4 3-[(4-CHLOROBENZYL)OXY]-2-THIOPHENECARBOXYLIC ACID molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/339009-58-4.gif)
CAS RN: 339009-58-4
3-[(4-CHLOROBENZYL)OXY]-2-THIOPHENECARBOXYLIC ACID
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.20250918 | 1g | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS339009-58-4
- Purity/Analytical Methods: >99.0%
339009-58-4 / 3-[(4-chlorophenyl)methoxy]thiophene-2-carboxylic acid
Basic Information
CAS
339009-58-4
Multi CAS
No
Molecular Formula
C12H9CLO3S
Molecular Weight
268.720000
Exact Mass
267.996093
InChI
InChI=1S/C12H9ClO3S/c13-9-3-1-8(2-4-9)7-16-10-5-6-17-11(10)12(14)15/h1-6H,7H2,(H,14,15)
InChIKey
PYVFVAJZMRXLTE-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
17
Aromatic heavy atom count
11
Fraction Csp3
0.08
Rotatable bonds
4
H-bond acceptors
3
H-bond donors
1
Molar refractivity
67.06
TPSA
46.53
LogP / Solubility
WLOGP
3.68
MLOGP
3.25
XLogP3
3.6
Consensus LogP
3.51
Log S (ESOL)
-4.04
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.42
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.94
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)
-1.75
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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