![CAS 159877-35-7 1-Boc-6-benzyloctahydropyrrolo[3,4-b]pyridine molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/159877-35-7.gif)
CAS RN: 159877-35-7
1-Boc-6-benzyloctahydropyrrolo[3,4-b]pyridine
- Product code: SSC-067863
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 | Hong Kong | Inquiry |
159877-35-7 / tert-butyl 6-benzyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-carboxylate
Basic Information
CAS
159877-35-7
Multi CAS
No
Molecular Formula
C19H28N2O2
Molecular Weight
316.400000
Exact Mass
316.215078
SMILES
CC(C)(C)OC(=O)N1CCCC2C1CN(C2)CC3=CC=CC=C3
InChI
InChI=1S/C19H28N2O2/c1-19(2,3)23-18(22)21-11-7-10-16-13-20(14-17(16)21)12-15-8-5-4-6-9-15/h4-6,8-9,16-17H,7,10-14H2,1-3H3
InChIKey
IWDFFHIOVOXFOW-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
23
Aromatic heavy atom count
6
Fraction Csp3
0.63
Rotatable bonds
2
H-bond acceptors
3
Molar refractivity
91.17
TPSA
32.78
LogP / Solubility
WLOGP
3.52
MLOGP
3.11
XLogP3
3.2
Consensus LogP
3.28
Log S (ESOL)
-4.08
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.69
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.88
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.15
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3.5
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