![CAS 111097-45-1 1H-Pyrrolo[2,3-b]pyridine, 1-acetyl-2,3-dihydro- (9CI) molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/111097-45-1.gif)
CAS RN: 111097-45-1
1H-Pyrrolo[2,3-b]pyridine, 1-acetyl-2,3-dihydro- (9CI)
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20251025 | 100mg | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS111097-45-1
- Purity/Analytical Methods: >99.0%
111097-45-1 / 1-(2,3-dihydropyrrolo[2,3-b]pyridin-1-yl)ethanone
1H-Pyrrolo[2,3-b]pyridine, 1-acetyl-2,3-dihydro- (9CI) | 1-(2,3-Dihydro-1H-pyrrolo[2,3-b]pyridin-1-yl)ethanone | 1-Acetyl-2,3-dihydropyrrolo(2,3-b)pyridine
Basic Information
CAS
111097-45-1
Multi CAS
No
Molecular Formula
C9H10N2O
Molecular Weight
162.190000
Exact Mass
162.079313
SMILES
CC(=O)N1CCC2=C1N=CC=C2
InChI
InChI=1S/C9H10N2O/c1-7(12)11-6-4-8-3-2-5-10-9(8)11/h2-3,5H,4,6H2,1H3
InChIKey
AZHYTKTXXMFJFA-UHFFFAOYSA-N
Synonyms
1H-Pyrrolo[2,3-b]pyridine, 1-acetyl-2,3-dihydro- (9CI)
1-(2,3-Dihydro-1H-pyrrolo[2,3-b]pyridin-1-yl)ethanone
1-Acetyl-2,3-dihydropyrrolo(2,3-b)pyridine
1-(2,3-Dihydropyrrolo[2,3-b]pyridin-1-yl)ethanone
SCHEMBL827886
Computed Properties
Structural Parameters
Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.33
H-bond acceptors
2
Molar refractivity
45.97
TPSA
33.2
LogP / Solubility
WLOGP
0.99
MLOGP
0.87
XLogP3
0.6
Consensus LogP
0.82
Log S (ESOL)
-1.84
Class (ESOL)
Soluble
Log S (Ali)
-1.61
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.54
Class (SILICOS-IT)
Soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.01
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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