![CAS 1228666-12-3 5-Bromo-2-ethyl-3-iodo-1H-pyrrolo[2,3-b]pyridine molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1228666-12-3.gif)
CAS RN: 1228666-12-3
5-Bromo-2-ethyl-3-iodo-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.20250413 | 100mg | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS1228666-12-3
- Purity/Analytical Methods: >99.0%
1228666-12-3 / 5-bromo-2-ethyl-3-iodo-1H-pyrrolo[2,3-b]pyridine
Basic Information
CAS
1228666-12-3
Multi CAS
No
Molecular Formula
C9H8BrIN2
Molecular Weight
350.980000
Exact Mass
349.891560
SMILES
CCC1=C(C2=C(N1)N=CC(=C2)Br)I
InChI
InChI=1S/C9H8BrIN2/c1-2-7-8(11)6-3-5(10)4-12-9(6)13-7/h3-4H,2H2,1H3,(H,12,13)
InChIKey
GMOQJMWSCLYUJQ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
9
Fraction Csp3
0.22
Rotatable bonds
1
H-bond acceptors
1
H-bond donors
1
Molar refractivity
65.89
TPSA
28.68
LogP / Solubility
WLOGP
3.49
MLOGP
3.09
XLogP3
3.5
Consensus LogP
3.36
Log S (ESOL)
-4.66
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.96
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.96
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)
-2.38
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
Safety & Transport
Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501
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