CAS RN: 1289385-58-5
2-(3-MethylaMino-piperidin-1-ylMethyl)-benzonitrile hydrochloride
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.20250124 | 100mg / 1g | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS1289385-58-5
- Purity/Analytical Methods: >99.0%
1289385-58-5 / 2-[[3-(methylamino)piperidin-1-yl]methyl]benzonitrile;hydrochloride
Basic Information
CAS
1289385-58-5
Multi CAS
No
Molecular Formula
C14H20ClN3
Molecular Weight
265.780000
Exact Mass
265.134575
SMILES
CNC1CCCN(C1)CC2=CC=CC=C2C#N.Cl
InChI
InChI=1S/C14H19N3.ClH/c1-16-14-7-4-8-17(11-14)10-13-6-3-2-5-12(13)9-15;/h2-3,5-6,14,16H,4,7-8,10-11H2,1H3;1H
InChIKey
HFCLFDPMQGMSNP-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
2
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