![CAS 1416438-72-6 2-benzyl-2-azaspiro[3.3]heptanes molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1416438-72-6.gif)
CAS RN: 1416438-72-6
2-benzyl-2-azaspiro[3.3]heptanes
Product Availability
Choose a grade to view its available package options.
3 package records0 with current stock1 grade group
- Product code: SSC-052112
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: 0.25g
- 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 |
|---|---|---|---|---|
| 0.25g | ≥95% | 0 Out of Stock | Beijing | Inquiry |
1416438-72-6 / 2-benzyl-2-azaspiro[3.3]heptane
Basic Information
CAS
1416438-72-6
Multi CAS
No
Molecular Formula
C13H17N
Molecular Weight
187.280000
Exact Mass
187.136100
SMILES
C1CC2(C1)CN(C2)CC3=CC=CC=C3
InChI
InChI=1S/C13H17N/c1-2-5-12(6-3-1)9-14-10-13(11-14)7-4-8-13/h1-3,5-6H,4,7-11H2
InChIKey
WCIHJDHZGRPNOX-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.54
Rotatable bonds
2
H-bond acceptors
1
Molar refractivity
58
TPSA
3.24
LogP / Solubility
WLOGP
2.67
MLOGP
2.35
XLogP3
2.7
Consensus LogP
2.57
Log S (ESOL)
-2.87
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.03
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.34
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
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.96
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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