CAS RN: 1158219-47-6
1-(2-chlorobenzyl)piperidin-4-amine hydrochloride
Product Availability
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3 package records2 with current stock1 grade group
- Product code: starshine_CAS1158219-47-6
- Purity/Analytical Methods: >99.0%
1158219-47-6 / 1-[(2-chlorophenyl)methyl]piperidin-4-amine;hydrochloride
1-(2-chlorobenzyl)piperidin-4-amine hydrochloride | 1-(2-Chloro-benzyl)-piperidin-4-ylamine hydrochloride | MFCD09455668
Basic Information
CAS
1158219-47-6
Multi CAS
No
Molecular Formula
C12H18Cl2N2
Molecular Weight
261.190000
Exact Mass
260.084704
SMILES
C1CN(CCC1N)CC2=CC=CC=C2Cl.Cl
InChI
InChI=1S/C12H17ClN2.ClH/c13-12-4-2-1-3-10(12)9-15-7-5-11(14)6-8-15;/h1-4,11H,5-9,14H2;1H
InChIKey
MGVSFTOYFLENSI-UHFFFAOYSA-N
Synonyms
1-(2-chlorobenzyl)piperidin-4-amine hydrochloride
1-(2-Chloro-benzyl)-piperidin-4-ylamine hydrochloride
MFCD09455668
1-[(2-chlorophenyl)methyl]piperidin-4-amine;hydrochloride
1-[(2-CHLOROPHENYL)METHYL]PIPERIDIN-4-AMINE HYDROCHLORIDE
Computed Properties
Structural Parameters
Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.5
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
1
Molar refractivity
71.19
TPSA
29.26
LogP / Solubility
WLOGP
2.68
MLOGP
2.37
XLogP3
2.68
Consensus LogP
2.58
Log S (ESOL)
-3.3
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.64
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.83
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)
-2.41
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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