![CAS 896722-50-2 1H-Pyrrolo[2,3-b]pyridine, 6-chloro-1-(phenylsulfonyl)- molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/896722-50-2.gif)
CAS RN: 896722-50-2
1H-Pyrrolo[2,3-b]pyridine, 6-chloro-1-(phenylsulfonyl)-
- Product code: SSC-201712
Historical Factory Record
Historical Supply Reference
This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.
- Pack sizes on record: 1g
- Available purity: ≥95%
- Inventory rows with stock: 0
- Bulk packaging: confirmed by inquiry
Reference Pack Sizes
Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 1g | ≥95% | 0 Out of Stock | Beijing | Inquiry |
896722-50-2 / 1-(benzenesulfonyl)-6-chloropyrrolo[2,3-b]pyridine
Basic Information
CAS
896722-50-2
Multi CAS
Yes
Molecular Formula
C13H9CLN2O2S
Molecular Weight
292.740000
Exact Mass
292.007326
InChI
InChI=1S/C13H9ClN2O2S/c14-12-7-6-10-8-9-16(13(10)15-12)19(17,18)11-4-2-1-3-5-11/h1-9H
InChIKey
MLCIWUYAGVFRMD-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
19
Aromatic heavy atom count
15
Rotatable bonds
2
H-bond acceptors
4
Molar refractivity
73.77
TPSA
51.96
LogP / Solubility
WLOGP
2.93
MLOGP
2.59
XLogP3
3.5
Consensus LogP
3.01
Log S (ESOL)
-3.95
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.07
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.23
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)
-2.43
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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![CAS 896722-53-5 1H-Pyrrolo[2,3-b]pyridine, 6-methoxy- molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/896722-53-5.gif)
