![CAS 2089649-34-1 5-BROMO-3-(1-METHYL-1,2,3,6-TETRAHYDROPYRIDIN-4-YL)-1H-PYRROLO[2,3-B]PYRIDINE molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/2089649-34-1.png)
CAS RN: 2089649-34-1
5-BROMO-3-(1-METHYL-1,2,3,6-TETRAHYDROPYRIDIN-4-YL)-1H-PYRROLO[2,3-B]PYRIDINE
- Product code: SSC-098351
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: 0.25g
- 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 |
|---|---|---|---|---|
| 0.25g | ≥95% | 0 Out of Stock | Hong Kong | Inquiry |
2089649-34-1 / 5-bromo-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1H-pyrrolo[2,3-b]pyridine
Basic Information
CAS
2089649-34-1
Multi CAS
No
Molecular Formula
C13H14BrN3
Molecular Weight
292.170000
Exact Mass
291.037110
SMILES
CN1CCC(=CC1)C2=CNC3=C2C=C(C=N3)Br
InChI
InChI=1S/C13H14BrN3/c1-17-4-2-9(3-5-17)12-8-16-13-11(12)6-10(14)7-15-13/h2,6-8H,3-5H2,1H3,(H,15,16)
InChIKey
TXEZWJLRHNLAFW-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
17
Aromatic heavy atom count
9
Fraction Csp3
0.31
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
1
Molar refractivity
73.88
TPSA
31.92
LogP / Solubility
WLOGP
3.04
MLOGP
2.69
XLogP3
2.2
Consensus LogP
2.64
Log S (ESOL)
-3.9
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.15
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.21
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.34
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
1.5
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