![CAS 1407180-80-6 tert-butyl 5-propionyl-1H-pyrrolo[3,2-b]pyridine-1-carboxylate molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/CB92566093(1).gif)
CAS RN: 1407180-80-6
tert-butyl 5-propionyl-1H-pyrrolo[3,2-b]pyridine-1-carboxylate
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.20251125 | 100mg | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS1407180-80-6
- Purity/Analytical Methods: >99.0%
1407180-80-6 / tert-butyl 5-propanoylpyrrolo[3,2-b]pyridine-1-carboxylate
Basic Information
CAS
1407180-80-6
Multi CAS
No
Molecular Formula
C15H18N2O3
Molecular Weight
274.310000
Exact Mass
274.131742
SMILES
CCC(=O)C1=NC2=C(C=C1)N(C=C2)C(=O)OC(C)(C)C
InChI
InChI=1S/C15H18N2O3/c1-5-13(18)11-6-7-12-10(16-11)8-9-17(12)14(19)20-15(2,3)4/h6-9H,5H2,1-4H3
InChIKey
DHEYNSSBJBBZSP-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
20
Aromatic heavy atom count
9
Fraction Csp3
0.4
Rotatable bonds
2
H-bond acceptors
5
Molar refractivity
75.99
TPSA
61.19
LogP / Solubility
WLOGP
3.41
MLOGP
3.01
XLogP3
2.8
Consensus LogP
3.07
Log S (ESOL)
-3.89
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.27
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.52
Class (SILICOS-IT)
Slightly 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)
-1.97
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
1.5
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