![CAS 1245794-56-2 3-benzyl-6-endo-hydroxy-3-azabicyclo[3.1.1]heptane molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1245794-56-2.gif)
CAS RN: 1245794-56-2
3-benzyl-6-endo-hydroxy-3-azabicyclo[3.1.1]heptane
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250905 | 100mg / 250mg | Out of stock | 1 business days | Inquiry |
- Product code: starshine_CAS1245794-56-2
- Purity/Analytical Methods: >99.0%
1245794-56-2 / (1R,5S)-3-benzyl-3-azabicyclo[3.1.1]heptan-6-ol
Basic Information
CAS
1245794-56-2
Multi CAS
No
Molecular Formula
C13H17NO
Molecular Weight
203.280000
Exact Mass
203.131014
SMILES
C1[C@@H]2CN(C[C@H]1C2O)CC3=CC=CC=C3
InChI
InChI=1S/C13H17NO/c15-13-11-6-12(13)9-14(8-11)7-10-4-2-1-3-5-10/h1-5,11-13,15H,6-9H2/t11-,12+,13?
InChIKey
NERPUNDHAOPKPP-FUNVUKJBSA-N
Computed Properties
Structural Parameters
Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.54
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
1
Molar refractivity
59.32
TPSA
23.47
LogP / Solubility
WLOGP
1.5
MLOGP
1.32
XLogP3
1.6
Consensus LogP
1.47
Log S (ESOL)
-2.21
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.31
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.47
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)
-2.9
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
5
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