![CAS 887115-53-9 1-BENZENESULFONYL-3-IODO-1H-PYRROLO[2,3-B]PYRIDINE molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/887115-53-9.gif)
CAS RN: 887115-53-9
1-BENZENESULFONYL-3-IODO-1H-PYRROLO[2,3-B]PYRIDINE
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.20260305 | 100mg | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS887115-53-9
- Purity/Analytical Methods: >99.0%
887115-53-9 / 1-(benzenesulfonyl)-3-iodopyrrolo[2,3-b]pyridine
Basic Information
CAS
887115-53-9
Multi CAS
No
Molecular Formula
C13H9In2O2S
Molecular Weight
384.190000
Exact Mass
383.942950
InChI
InChI=1S/C13H9IN2O2S/c14-12-9-16(13-11(12)7-4-8-15-13)19(17,18)10-5-2-1-3-6-10/h1-9H
InChIKey
ZYGPVHZEYCZWNX-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
19
Aromatic heavy atom count
15
Rotatable bonds
2
H-bond acceptors
4
Molar refractivity
81.48
TPSA
51.96
LogP / Solubility
WLOGP
2.88
MLOGP
2.55
XLogP3
3.1
Consensus LogP
2.84
Log S (ESOL)
-4.49
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.79
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.79
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
Yes
Log Kp (skin permeation)
-3.02
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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