![CAS 1299607-46-7 5-Bromo-2-chloro-3-iodo-1-(phenylsulfonyl)-1H-pyrrolo[2,3-b]pyridine molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/CB32555026.gif)
CAS RN: 1299607-46-7
5-Bromo-2-chloro-3-iodo-1-(phenylsulfonyl)-1H-pyrrolo[2,3-b]pyridine
- Product code: SSC-036715
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 | Hong Kong | Inquiry |
1299607-46-7 / 1-(benzenesulfonyl)-5-bromo-2-chloro-3-iodopyrrolo[2,3-b]pyridine
Basic Information
CAS
1299607-46-7
Multi CAS
No
Molecular Formula
C13H7BrClIN2O2S
Molecular Weight
497.530000
Exact Mass
495.814490
SMILES
C1=CC=C(C=C1)S(=O)(=O)N2C3=C(C=C(C=N3)Br)C(=C2Cl)I
InChI
InChI=1S/C13H7BrClIN2O2S/c14-8-6-10-11(16)12(15)18(13(10)17-7-8)21(19,20)9-4-2-1-3-5-9/h1-7H
InChIKey
CNGCWEGRXPRLHD-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
21
Aromatic heavy atom count
15
Rotatable bonds
2
H-bond acceptors
4
Molar refractivity
94.19
TPSA
51.96
LogP / Solubility
WLOGP
4.29
MLOGP
3.81
XLogP3
4.8
Consensus LogP
4.3
Log S (ESOL)
-6.03
Class (ESOL)
Insoluble
Log S (Ali)
-6.74
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.7
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)
-2.71
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
2.5
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