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CAS RN: 1353972-51-6
4-(Piperidin-4-ylaMinoMethyl)-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.20250623 | 100mg | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS1353972-51-6
- Purity/Analytical Methods: >99.0%
1353972-51-6 / 4-[(piperidin-4-ylamino)methyl]benzonitrile;hydrochloride
Basic Information
CAS
1353972-51-6
Multi CAS
No
Molecular Formula
C13H18ClN3
Molecular Weight
251.750000
Exact Mass
251.118925
SMILES
C1CNCCC1NCC2=CC=C(C=C2)C#N.Cl
InChI
InChI=1S/C13H17N3.ClH/c14-9-11-1-3-12(4-2-11)10-16-13-5-7-15-8-6-13;/h1-4,13,15-16H,5-8,10H2;1H
InChIKey
OQTMMVAPZPZBNF-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
17
Aromatic heavy atom count
6
Fraction Csp3
0.46
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
2
Molar refractivity
71.14
TPSA
47.85
LogP / Solubility
WLOGP
1.82
MLOGP
1.61
XLogP3
1.82
Consensus LogP
1.75
Log S (ESOL)
-2.61
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.94
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.17
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)
-2.96
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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