![CAS 1254567-53-7 3-(1H-pyrrolo[2,3-b]pyridin-5-yl)propanoic acid molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1254567-53-7.gif)
CAS RN: 1254567-53-7
3-(1H-pyrrolo[2,3-b]pyridin-5-yl)propanoic acid
Product Availability
Choose a grade to view its available package options.
1 package records1 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20250301 | 100mg / 250mg / 1g | Confirm by inquiry | Shanghai | Inquiry |
- Product code: starshine_CAS1254567-53-7
- Purity/Analytical Methods: >99.0%
1254567-53-7 / 3-(1H-pyrrolo[2,3-b]pyridin-5-yl)propanoic acid
Basic Information
CAS
1254567-53-7
Multi CAS
No
Molecular Formula
C10H10N2O2
Molecular Weight
190.200000
Exact Mass
190.074228
SMILES
C1=CNC2=NC=C(C=C21)CCC(=O)O
InChI
InChI=1S/C10H10N2O2/c13-9(14)2-1-7-5-8-3-4-11-10(8)12-6-7/h3-6H,1-2H2,(H,11,12)(H,13,14)
InChIKey
UTOAXDSCYKJUMT-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
9
Fraction Csp3
0.2
Rotatable bonds
3
H-bond acceptors
2
H-bond donors
2
Molar refractivity
52.05
TPSA
65.98
LogP / Solubility
WLOGP
1.58
MLOGP
1.39
XLogP3
1.1
Consensus LogP
1.36
Log S (ESOL)
-2.29
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.26
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
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.76
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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