CAS RN: 1779121-96-8
5-Chloro-4-isopropoxy-thiophene-2-carboxylic 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.20260217 | 100mg / 1g | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS1779121-96-8
- Purity/Analytical Methods: >99.0%
1779121-96-8 / 5-chloro-4-propan-2-yloxythiophene-2-carboxylic acid
Basic Information
CAS
1779121-96-8
Multi CAS
No
Molecular Formula
C8H9ClO3S
Molecular Weight
220.670000
Exact Mass
219.996093
SMILES
CC(C)OC1=C(SC(=C1)C(=O)O)Cl
InChI
InChI=1S/C8H9ClO3S/c1-4(2)12-5-3-6(8(10)11)13-7(5)9/h3-4H,1-2H3,(H,10,11)
InChIKey
FGJKNERUVOLOBB-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
5
Fraction Csp3
0.38
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
1
Molar refractivity
52.05
TPSA
46.53
LogP / Solubility
WLOGP
2.89
MLOGP
2.54
XLogP3
3.2
Consensus LogP
2.88
Log S (ESOL)
-3.11
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.45
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.85
Class (SILICOS-IT)
Poorly 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)
-2.02
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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