![CAS 1825392-01-5 Ethyl 7-chloro-3-hydroxybenzo[b]thiophene-2-carboxylate molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1825392-01-5.gif)
CAS RN: 1825392-01-5
Ethyl 7-chloro-3-hydroxybenzo[b]thiophene-2-carboxylate
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.20260107 | 5g | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS1825392-01-5
- Purity/Analytical Methods: >99.0%
1825392-01-5 / ethyl 7-chloro-3-hydroxy-1-benzothiophene-2-carboxylate
Basic Information
CAS
1825392-01-5
Multi CAS
No
Molecular Formula
C11H9ClO3S
Molecular Weight
256.710000
Exact Mass
255.996093
SMILES
CCOC(=O)C1=C(C2=C(S1)C(=CC=C2)Cl)O
InChI
InChI=1S/C11H9ClO3S/c1-2-15-11(14)10-8(13)6-4-3-5-7(12)9(6)16-10/h3-5,13H,2H2,1H3
InChIKey
VVZADVLESMRACU-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
16
Aromatic heavy atom count
9
Fraction Csp3
0.18
Rotatable bonds
2
H-bond acceptors
4
H-bond donors
1
Molar refractivity
64.46
TPSA
46.53
LogP / Solubility
WLOGP
3.44
MLOGP
3.03
XLogP3
4.3
Consensus LogP
3.59
Log S (ESOL)
-3.88
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.15
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.42
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)
-1.85
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
PAINS alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5
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