![CAS 415979-31-6 benzyl 3,8-diazabicyclo[3.2.1]octane-3-carboxylate molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/415979-31-6.gif)
CAS RN: 415979-31-6
benzyl 3,8-diazabicyclo[3.2.1]octane-3-carboxylate
- Product code: SSC-149998
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 | Hong Kong | Inquiry |
415979-31-6 / benzyl 3,8-diazabicyclo[3.2.1]octane-3-carboxylate
Basic Information
CAS
415979-31-6
Multi CAS
No
Molecular Formula
C14H18N2O2
Molecular Weight
246.300000
Exact Mass
246.136828
InChI
InChI=1S/C14H18N2O2/c17-14(18-10-11-4-2-1-3-5-11)16-8-12-6-7-13(9-16)15-12/h1-5,12-13,15H,6-10H2
InChIKey
KFKJACLLRKRWJE-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
18
Aromatic heavy atom count
6
Fraction Csp3
0.5
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
68.15
TPSA
41.57
LogP / Solubility
WLOGP
1.76
MLOGP
1.55
XLogP3
1.6
Consensus LogP
1.64
Log S (ESOL)
-2.59
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.85
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.96
Class (SILICOS-IT)
Moderately 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)
-2.97
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
4.5
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