![CAS 1311569-08-0 DIETHYL 1H-PYRROLO[2,3-B]PYRIDINE-2,6-DICARBOXYLATE molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/CB12646924.gif)
CAS RN: 1311569-08-0
DIETHYL 1H-PYRROLO[2,3-B]PYRIDINE-2,6-DICARBOXYLATE
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.20251214 | 100mg / 250mg | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS1311569-08-0
- Purity/Analytical Methods: >99.0%
1311569-08-0 / diethyl 1H-pyrrolo[2,3-b]pyridine-2,6-dicarboxylate
Basic Information
CAS
1311569-08-0
Multi CAS
No
Molecular Formula
C13H14N2O4
Molecular Weight
262.260000
Exact Mass
262.095357
SMILES
CCOC(=O)C1=NC2=C(C=C1)C=C(N2)C(=O)OCC
InChI
InChI=1S/C13H14N2O4/c1-3-18-12(16)9-6-5-8-7-10(13(17)19-4-2)15-11(8)14-9/h5-7H,3-4H2,1-2H3,(H,14,15)
InChIKey
FYIUVILNUXZUPQ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
19
Aromatic heavy atom count
9
Fraction Csp3
0.31
Rotatable bonds
4
H-bond acceptors
5
H-bond donors
1
Molar refractivity
68.01
TPSA
81.28
LogP / Solubility
WLOGP
1.92
MLOGP
1.69
XLogP3
2.4
Consensus LogP
2
Log S (ESOL)
-2.76
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.09
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.44
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.96
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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