![CAS 1196146-96-9 6-BENZYL-OCTAHYDRO-PYRROLO[3,4-B]PYRIDINE 2HCL molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1196146-96-9.gif)
CAS RN: 1196146-96-9
6-BENZYL-OCTAHYDRO-PYRROLO[3,4-B]PYRIDINE 2HCL
- Product code: SSC-020179
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: 5g
- 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 |
|---|---|---|---|---|
| 5g | ≥95% | 0 Out of Stock | Shanghai | Inquiry |
1196146-96-9 / 6-benzyl-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine;dihydrochloride
6-benzyloctahydro-1h-pyrrolo[3,4-b]pyridine dihydrochloride | 6-Benzyl-octahydro-pyrrolo[3,4-b]pyridine 2HCl | 6-benzyl-octahydro-pyrrolo[3,4-b]pyridine dihydrochloride
Basic Information
CAS
1196146-96-9
Multi CAS
No
Molecular Formula
C14H22Cl2N2
Molecular Weight
289.200000
Exact Mass
288.116004
SMILES
C1CC2CN(CC2NC1)CC3=CC=CC=C3.Cl.Cl
InChI
InChI=1S/C14H20N2.2ClH/c1-2-5-12(6-3-1)9-16-10-13-7-4-8-15-14(13)11-16;;/h1-3,5-6,13-15H,4,7-11H2;2*1H
InChIKey
GZEITIKFRLCEDL-UHFFFAOYSA-N
Synonyms
6-benzyloctahydro-1h-pyrrolo[3,4-b]pyridine dihydrochloride
6-Benzyl-octahydro-pyrrolo[3,4-b]pyridine 2HCl
6-benzyl-octahydro-pyrrolo[3,4-b]pyridine dihydrochloride
MFCD08061141
6-benzyl-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine;dihydrochloride
Computed Properties
Structural Parameters
Heavy atom count
18
Aromatic heavy atom count
6
Fraction Csp3
0.57
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
1
Molar refractivity
80.73
TPSA
15.27
LogP / Solubility
WLOGP
2.71
MLOGP
2.4
XLogP3
2.71
Consensus LogP
2.61
Log S (ESOL)
-3.46
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.89
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.03
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.56
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2.5
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