CAS RN: 21211-18-7
METHYL 3 6-DICHLOROBENZO(B)THIOPHENE-2-&
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.20260611 | 1g | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS21211-18-7
- Purity/Analytical Methods: >99.0%
21211-18-7 / methyl 3,6-dichloro-1-benzothiophene-2-carboxylate
Basic Information
CAS
21211-18-7
Multi CAS
No
Molecular Formula
C10H6Cl2O2S
Molecular Weight
261.120000
Exact Mass
259.946556
SMILES
COC(=O)C1=C(C2=C(S1)C=C(C=C2)Cl)Cl
InChI
InChI=1S/C10H6Cl2O2S/c1-14-10(13)9-8(12)6-3-2-5(11)4-7(6)15-9/h2-4H,1H3
InChIKey
ZVRUOIZSXBNGBH-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
15
Aromatic heavy atom count
9
Fraction Csp3
0.1
Rotatable bonds
1
H-bond acceptors
3
Molar refractivity
63.18
TPSA
26.3
LogP / Solubility
WLOGP
3.99
MLOGP
3.52
XLogP3
4.4
Consensus LogP
3.97
Log S (ESOL)
-4.35
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.59
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.79
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.48
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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