![CAS 1187421-56-2 5-Bromo-1-methyl-2,3-dihydro-1H-pyrrolo[2,3-b]pyridine molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1187421-56-2.gif)
CAS RN: 1187421-56-2
5-Bromo-1-methyl-2,3-dihydro-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.20250804 | 100mg / 250mg / 1g / 5g | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS1187421-56-2
- Purity/Analytical Methods: >99.0%
1187421-56-2 / 5-bromo-1-methyl-2,3-dihydropyrrolo[2,3-b]pyridine
5-bromo-1-methyl-1H,2H,3H-pyrrolo[2,3-b]pyridine | 5-bromo-1-methyl-1H,2H,3H-pyrrolo(2,3-b)pyridine | RefChem:532808
Basic Information
CAS
1187421-56-2
Multi CAS
No
Molecular Formula
C8H9BrN2
Molecular Weight
213.070000
Exact Mass
211.994910
SMILES
CN1CCC2=C1N=CC(=C2)Br
InChI
InChI=1S/C8H9BrN2/c1-11-3-2-6-4-7(9)5-10-8(6)11/h4-5H,2-3H2,1H3
InChIKey
CGKMNXFSODKNES-UHFFFAOYSA-N
Synonyms
5-bromo-1-methyl-1H,2H,3H-pyrrolo[2,3-b]pyridine
5-bromo-1-methyl-1H,2H,3H-pyrrolo(2,3-b)pyridine
RefChem:532808
852-316-0
5-Bromo-1-methyl-2,3-dihydro-1H-pyrrolo[2,3-b]pyridine
Computed Properties
Structural Parameters
Heavy atom count
11
Aromatic heavy atom count
6
Fraction Csp3
0.38
H-bond acceptors
2
Molar refractivity
48.91
TPSA
16.13
LogP / Solubility
WLOGP
1.84
MLOGP
1.62
XLogP3
2
Consensus LogP
1.82
Log S (ESOL)
-2.72
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.63
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.57
Class (SILICOS-IT)
Moderately soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.72
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
Safety & Transport
Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
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, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501
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