![CAS 1630906-47-6 5-Chloro-1H-pyrrolo[3,2-b]pyridine-2-carbonitrile molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1630906-47-6.gif)
CAS RN: 1630906-47-6
5-Chloro-1H-pyrrolo[3,2-b]pyridine-2-carbonitrile
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.20250119 | 100mg / 250mg / 500mg | Out of stock | 1 business days | Inquiry |
- Product code: starshine_CAS1630906-47-6
- Purity/Analytical Methods: >99.0%
1630906-47-6 / 5-chloro-1H-pyrrolo[3,2-b]pyridine-2-carbonitrile
Basic Information
CAS
1630906-47-6
Multi CAS
No
Molecular Formula
C8H4ClN3
Molecular Weight
177.590000
Exact Mass
177.009375
SMILES
C1=CC(=NC2=C1NC(=C2)C#N)Cl
InChI
InChI=1S/C8H4ClN3/c9-8-2-1-6-7(12-8)3-5(4-10)11-6/h1-3,11H
InChIKey
CYULQIWXOBZJIP-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
12
Aromatic heavy atom count
9
H-bond acceptors
2
H-bond donors
1
Molar refractivity
45.82
TPSA
52.47
LogP / Solubility
WLOGP
2.09
MLOGP
1.83
XLogP3
2.1
Consensus LogP
2.01
Log S (ESOL)
-2.81
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.52
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.55
Class (SILICOS-IT)
Moderately soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.32
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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