CAS RN: 1274825-09-0
2-(benzylamino)-2-(oxan-4-yl)acetonitrile
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.20251108 | 500mg | Out of stock | 1 business days | Inquiry |
- Product code: starshine_CAS1274825-09-0
- Purity/Analytical Methods: >99.0%
1274825-09-0 / 2-(benzylamino)-2-(oxan-4-yl)acetonitrile
Basic Information
CAS
1274825-09-0
Multi CAS
No
Molecular Formula
C14H18N2O
Molecular Weight
230.310000
Exact Mass
230.141913
SMILES
C1COCCC1C(C#N)NCC2=CC=CC=C2
InChI
InChI=1S/C14H18N2O/c15-10-14(13-6-8-17-9-7-13)16-11-12-4-2-1-3-5-12/h1-5,13-14,16H,6-9,11H2
InChIKey
RFRMCLSXWSTZKD-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
17
Aromatic heavy atom count
6
Fraction Csp3
0.5
Rotatable bonds
4
H-bond acceptors
3
H-bond donors
1
Molar refractivity
66.23
TPSA
45.05
LogP / Solubility
WLOGP
2.09
MLOGP
1.85
XLogP3
1.7
Consensus LogP
1.88
Log S (ESOL)
-2.58
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.96
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.38
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)
-2.64
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2
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