![CAS 1588507-46-3 cis-2-Boc-octahydro-pyrrolo[3,4-d]azepine hydrochloride molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1588507-46-3.gif)
CAS RN: 1588507-46-3
cis-2-Boc-octahydro-pyrrolo[3,4-d]azepine hydrochloride
Product Availability
Choose a grade to view its available package options.
5 package records0 with current stock2 grade groups
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250828 | 100mg / 250mg | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS1588507-46-3
- Purity/Analytical Methods: >99.0%
1588507-46-3 / tert-butyl (3aS,8aR)-3,3a,4,5,6,7,8,8a-octahydro-1H-pyrrolo[3,4-d]azepine-2-carboxylate;hydrochloride
Basic Information
CAS
1588507-46-3
Multi CAS
No
Molecular Formula
C13H25ClN2O2
Molecular Weight
276.800000
Exact Mass
276.160456
SMILES
CC(C)(C)OC(=O)N1C[C@H]2CCNCC[C@H]2C1.Cl
InChI
InChI=1S/C13H24N2O2.ClH/c1-13(2,3)17-12(16)15-8-10-4-6-14-7-5-11(10)9-15;/h10-11,14H,4-9H2,1-3H3;1H/t10-,11+;
InChIKey
MECGCBQVVDFPSY-NJJJQDLFSA-N
Computed Properties
Structural Parameters
Heavy atom count
18
Fraction Csp3
0.92
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
74.14
TPSA
41.57
LogP / Solubility
WLOGP
2.27
MLOGP
2.01
XLogP3
2.27
Consensus LogP
2.18
Log S (ESOL)
-2.99
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.47
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.35
Class (SILICOS-IT)
Poorly 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)
-2.79
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2.5
Customers Also Viewed
-
![CAS 1588508-95-5 6-bromo-7-fluoro-1H-benzo[d][1,2,3]triazole molecular structure](data:image/svg+xml,%3Csvg%20xmlns='http://www.w3.org/2000/svg'%20viewBox='0%200%200%200'%3E%3C/svg%3E)
6-bromo-7-fluoro-1H-benzo[d][1,2,3]triazole
- CAS RN: 1588508-95-5
- Product Code: SSC-067033
-
3Alaph-Tigloyloxypterokaurene L3
- CAS RN: 1588516-87-3
- Product Code: starshine_CAS1588516-87-3
- Purity/Analytical method: >99.0%
-
ent-17-Hydroxykaura-9(11),15-dien-19-oic acid
- CAS RN: 1588516-88-4
- Product Code: starshine_CAS1588516-88-4
- Purity/Analytical method: >99.0%
-
-
[1,2,4]Triazolo[1,5-A]Pyridine-6-Boronic Acid
- CAS RN: 1588769-34-9
- Product Code: SSC-067044
-
{[1,2,4]triazolo[4,3-a]pyridin-6-yl}boronic acid
- CAS RN: 1588769-41-8
- Product Code: SSC-067045
![CAS 1588508-95-5 6-bromo-7-fluoro-1H-benzo[d][1,2,3]triazole molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1588508-95-5.gif)
![CAS 1588769-34-9 [1,2,4]Triazolo[1,5-A]Pyridine-6-Boronic Acid molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1588769-34-9.gif)
![CAS 1588769-41-8 {[1,2,4]triazolo[4,3-a]pyridin-6-yl}boronic acid molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1588769-41-8.gif)