![CAS 683274-54-6 METHYL 3-IODOBENZO[B]THIOPHENE-2-CARBOXYLATE molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/CB3716665.gif)
CAS RN: 683274-54-6
METHYL 3-IODOBENZO[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.20260101 | 1g | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS683274-54-6
- Purity/Analytical Methods: >99.0%
683274-54-6 / methyl 3-iodo-1-benzothiophene-2-carboxylate
Basic Information
CAS
683274-54-6
Multi CAS
No
Molecular Formula
C10H7IO2S
Molecular Weight
318.130000
Exact Mass
317.921150
InChI
InChI=1S/C10H7IO2S/c1-13-10(12)9-8(11)6-4-2-3-5-7(6)14-9/h2-5H,1H3
InChIKey
ONAZJXBGWCWHPN-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
9
Fraction Csp3
0.1
Rotatable bonds
1
H-bond acceptors
3
Molar refractivity
65.88
TPSA
26.3
LogP / Solubility
WLOGP
3.29
MLOGP
2.91
XLogP3
3.8
Consensus LogP
3.33
Log S (ESOL)
-4.3
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.55
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.58
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.32
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5
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