![CAS 1638763-53-7 3-METHYL-1H-PYRROLO[2,3-B]PYRIDINE-4-CARBALDEHYDE molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1638763-53-7.gif)
CAS RN: 1638763-53-7
3-METHYL-1H-PYRROLO[2,3-B]PYRIDINE-4-CARBALDEHYDE
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.20251217 | 100mg | Out of stock | 1 business days | Inquiry |
- Product code: starshine_CAS1638763-53-7
- Purity/Analytical Methods: >99.0%
1638763-53-7 / 3-methyl-1H-pyrrolo[2,3-b]pyridine-4-carbaldehyde
Basic Information
CAS
1638763-53-7
Multi CAS
No
Molecular Formula
C9H8N2O
Molecular Weight
160.170000
Exact Mass
160.063663
SMILES
CC1=CNC2=NC=CC(=C12)C=O
InChI
InChI=1S/C9H8N2O/c1-6-4-11-9-8(6)7(5-12)2-3-10-9/h2-5H,1H3,(H,10,11)
InChIKey
WFCHXAGWURZGEM-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
12
Aromatic heavy atom count
9
Fraction Csp3
0.11
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
1
Molar refractivity
46.22
TPSA
45.75
LogP / Solubility
WLOGP
1.68
MLOGP
1.48
XLogP3
1.1
Consensus LogP
1.42
Log S (ESOL)
-2.38
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.09
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.22
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)
-2.5
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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