![CAS 1246733-24-3 methyl 1-tert-butyl-2-hydroxy-1H-pyrrolo[2,3-b]pyridine-3-carboxylate molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1246733-24-3.gif)
CAS RN: 1246733-24-3
methyl 1-tert-butyl-2-hydroxy-1H-pyrrolo[2,3-b]pyridine-3-carboxylate
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250417 | 1g | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS1246733-24-3
- Purity/Analytical Methods: >99.0%
1246733-24-3 / methyl 1-tert-butyl-2-hydroxypyrrolo[2,3-b]pyridine-3-carboxylate
Basic Information
CAS
1246733-24-3
Multi CAS
No
Molecular Formula
C13H16N2O3
Molecular Weight
248.280000
Exact Mass
248.116092
SMILES
CC(C)(C)N1C2=C(C=CC=N2)C(=C1O)C(=O)OC
InChI
InChI=1S/C13H16N2O3/c1-13(2,3)15-10-8(6-5-7-14-10)9(11(15)16)12(17)18-4/h5-7,16H,1-4H3
InChIKey
RBNWAJJWABDZJB-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
18
Aromatic heavy atom count
9
Fraction Csp3
0.38
Rotatable bonds
1
H-bond acceptors
5
H-bond donors
1
Molar refractivity
67.73
TPSA
64.35
LogP / Solubility
WLOGP
2.28
MLOGP
2.02
XLogP3
2.5
Consensus LogP
2.27
Log S (ESOL)
-3.12
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.24
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.29
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.61
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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