CAS RN: 1462288-68-1
2H-Pyran-4-carbonitrile, 4-(4-aminophenyl)tetrahydro-
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.20251122 | 100mg / 250mg / 1g | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS1462288-68-1
- Purity/Analytical Methods: >99.0%
1462288-68-1 / 4-(4-aminophenyl)oxane-4-carbonitrile
Basic Information
CAS
1462288-68-1
Multi CAS
No
Molecular Formula
C12H14N2O
Molecular Weight
202.250000
Exact Mass
202.110613
SMILES
C1COCCC1(C#N)C2=CC=C(C=C2)N
InChI
InChI=1S/C12H14N2O/c13-9-12(5-7-15-8-6-12)10-1-3-11(14)4-2-10/h1-4H,5-8,14H2
InChIKey
WKWDRVCOTROABG-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.42
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
1
Molar refractivity
58.2
TPSA
59.04
LogP / Solubility
WLOGP
1.84
MLOGP
1.62
XLogP3
1.1
Consensus LogP
1.52
Log S (ESOL)
-2.48
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.55
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.62
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)
-2.65
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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