CAS RN: 1289387-45-6
2-(4-MethylaMino-piperidin-1-ylMethyl)-benzonitrile hydrochloride
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20251029 | 100mg | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS1289387-45-6
- Purity/Analytical Methods: >99.0%
1289387-45-6 / 2-[[4-(methylamino)piperidin-1-yl]methyl]benzonitrile;hydrochloride
Basic Information
CAS
1289387-45-6
Multi CAS
No
Molecular Formula
C14H20ClN3
Molecular Weight
265.780000
Exact Mass
265.134575
SMILES
CNC1CCN(CC1)CC2=CC=CC=C2C#N.Cl
InChI
InChI=1S/C14H19N3.ClH/c1-16-14-6-8-17(9-7-14)11-13-5-3-2-4-12(13)10-15;/h2-5,14,16H,6-9,11H2,1H3;1H
InChIKey
NBSIFGZVSCWCCH-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
18
Aromatic heavy atom count
6
Fraction Csp3
0.5
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
1
Molar refractivity
75.76
TPSA
39.06
LogP / Solubility
WLOGP
2.16
MLOGP
1.91
XLogP3
2.16
Consensus LogP
2.08
Log S (ESOL)
-2.9
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.3
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.54
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
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.8
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
1.5
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