![CAS 1391926-56-9 octahydro-1H-pyrrolo[3,4-c]pyridin-1-one molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/CB02714352(1).gif)
Historical Factory Record
Historical Supply Reference
This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.
- Pack sizes on record: 1g
- Available purity: ≥95%
- Inventory rows with stock: 0
- Bulk packaging: confirmed by inquiry
Reference Pack Sizes
Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 1g | ≥95% | 0 Out of Stock | Shanghai | Inquiry |
1391926-56-9 / 2,3,3a,4,5,6,7,7a-octahydropyrrolo[3,4-c]pyridin-1-one
Basic Information
CAS
1391926-56-9
Multi CAS
No
Molecular Formula
C7H12N2O
Molecular Weight
140.180000
Exact Mass
140.094963
SMILES
C1CNCC2C1C(=O)NC2
InChI
InChI=1S/C7H12N2O/c10-7-6-1-2-8-3-5(6)4-9-7/h5-6,8H,1-4H2,(H,9,10)
InChIKey
XLHNWTSCXPCOMK-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
10
Fraction Csp3
0.86
H-bond acceptors
2
H-bond donors
2
Molar refractivity
37.48
TPSA
41.13
LogP / Solubility
WLOGP
-0.66
MLOGP
-0.59
XLogP3
-0.8
Consensus LogP
-0.68
Log S (ESOL)
-0.29
Class (ESOL)
Very soluble
Log S (Ali)
-0.23
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.02
Class (SILICOS-IT)
Very soluble
ADME
GI absorption
Low
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)
-4.04
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5
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