![CAS 2055841-50-2 1-(benzenesulfonyl)-4,6-dichloro-3-iodo-1H-pyrrolo[2,3-b]pyridine molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/2055841-50-2.png)
CAS RN: 2055841-50-2
1-(benzenesulfonyl)-4,6-dichloro-3-iodo-1H-pyrrolo[2,3-b]pyridine
- Product code: SSC-096810
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 | Shenzhen | Inquiry |
2055841-50-2 / 1-(benzenesulfonyl)-4,6-dichloro-3-iodopyrrolo[2,3-b]pyridine
Basic Information
CAS
2055841-50-2
Multi CAS
No
Molecular Formula
C13H7Cl2IN2O2S
Molecular Weight
453.100000
Exact Mass
451.865000
SMILES
C1=CC=C(C=C1)S(=O)(=O)N2C=C(C3=C2N=C(C=C3Cl)Cl)I
InChI
InChI=1S/C13H7Cl2IN2O2S/c14-9-6-11(15)17-13-12(9)10(16)7-18(13)21(19,20)8-4-2-1-3-5-8/h1-7H
InChIKey
VFEGAUCTEBBHSC-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
21
Aromatic heavy atom count
15
Rotatable bonds
2
H-bond acceptors
4
Molar refractivity
91.5
TPSA
51.96
LogP / Solubility
WLOGP
4.18
MLOGP
3.71
XLogP3
4.7
Consensus LogP
4.2
Log S (ESOL)
-5.68
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.3
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.32
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.51
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5
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