CAS RN: 131511-13-2
N-BENZYL-4-AMINOCYCLOHEXANONE ETHYLENE KETAL
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.20250125 | 1g / 5g | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS131511-13-2
- Purity/Analytical Methods: >99.0%
131511-13-2 / N-benzyl-1,4-dioxaspiro[4.5]decan-8-amine
Basic Information
CAS
131511-13-2
Multi CAS
No
Molecular Formula
C15H21NO2
Molecular Weight
247.330000
Exact Mass
247.157229
SMILES
C1CC2(CCC1NCC3=CC=CC=C3)OCCO2
InChI
InChI=1S/C15H21NO2/c1-2-4-13(5-3-1)12-16-14-6-8-15(9-7-14)17-10-11-18-15/h1-5,14,16H,6-12H2
InChIKey
JQECYFYCFOSKFU-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
18
Aromatic heavy atom count
6
Fraction Csp3
0.6
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
1
Molar refractivity
70.17
TPSA
30.49
LogP / Solubility
WLOGP
2.46
MLOGP
2.17
XLogP3
2
Consensus LogP
2.21
Log S (ESOL)
-2.97
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.37
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.67
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)
-2.48
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5
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