![CAS 1196507-56-8 1H-Pyrrolo[2,3-b]pyridine, 4-chloro-5-iodo-1-(phenylsulfonyl)- molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1196507-56-8.gif)
CAS RN: 1196507-56-8
1H-Pyrrolo[2,3-b]pyridine, 4-chloro-5-iodo-1-(phenylsulfonyl)-
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20260524 | 100mg / 250mg / 1g | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS1196507-56-8
- Purity/Analytical Methods: >99.0%
1196507-56-8 / 1-(benzenesulfonyl)-4-chloro-5-iodopyrrolo[2,3-b]pyridine
4-chloro-5-iodo-1-(phenylsulfonyl)-1H-pyrrolo[2,3-b]pyridine | 1-(benzenesulfonyl)-4-chloro-5-iodopyrrolo[2,3-b]pyridine | 1H-Pyrrolo[2,3-b]pyridine, 4-chloro-5-iodo-1-(phenylsulfonyl)-
Basic Information
CAS
1196507-56-8
Multi CAS
No
Molecular Formula
C13H8ClIN2O2S
Molecular Weight
418.640000
Exact Mass
417.903970
SMILES
C1=CC=C(C=C1)S(=O)(=O)N2C=CC3=C(C(=CN=C32)I)Cl
InChI
InChI=1S/C13H8ClIN2O2S/c14-12-10-6-7-17(13(10)16-8-11(12)15)20(18,19)9-4-2-1-3-5-9/h1-8H
InChIKey
VXWPLQTVHINTNQ-UHFFFAOYSA-N
Synonyms
4-chloro-5-iodo-1-(phenylsulfonyl)-1H-pyrrolo[2,3-b]pyridine
1-(benzenesulfonyl)-4-chloro-5-iodopyrrolo[2,3-b]pyridine
1H-Pyrrolo[2,3-b]pyridine, 4-chloro-5-iodo-1-(phenylsulfonyl)-
SCHEMBL1469143
VXWPLQTVHINTNQ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
20
Aromatic heavy atom count
15
Rotatable bonds
2
H-bond acceptors
4
Molar refractivity
86.49
TPSA
51.96
LogP / Solubility
WLOGP
3.53
MLOGP
3.13
XLogP3
3.8
Consensus LogP
3.49
Log S (ESOL)
-5.08
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.54
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.55
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)
-2.77
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
1.5
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