![CAS 183208-58-4 1-(2-Bromoethyl)-1H-pyrrolo[2,3-b]pyridine molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/183208-58-4.gif)
CAS RN: 183208-58-4
1-(2-Bromoethyl)-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.20260402 | 5g | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS183208-58-4
- Purity/Analytical Methods: >99.0%
183208-58-4 / 1-(2-bromoethyl)pyrrolo[2,3-b]pyridine
Basic Information
CAS
183208-58-4
Multi CAS
No
Molecular Formula
C9H9BrN2
Molecular Weight
225.080000
Exact Mass
223.994910
SMILES
C1=CC2=C(N=C1)N(C=C2)CCBr
InChI
InChI=1S/C9H9BrN2/c10-4-7-12-6-3-8-2-1-5-11-9(8)12/h1-3,5-6H,4,7H2
InChIKey
XXDLBQSNCHTELP-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
12
Aromatic heavy atom count
9
Fraction Csp3
0.22
Rotatable bonds
2
H-bond acceptors
2
Molar refractivity
53.53
TPSA
17.82
LogP / Solubility
WLOGP
2.43
MLOGP
2.14
XLogP3
2
Consensus LogP
2.19
Log S (ESOL)
-3.19
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.16
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.38
Class (SILICOS-IT)
Poorly 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)
-2.37
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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