CAS RN: 1217653-34-3
(R)-Benzyl 2-(aMinoMethyl)piperidine-1-carboxylate hydrochloride
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3 package records0 with current stock1 grade group
- Product code: starshine_CAS1217653-34-3
- Purity/Analytical Methods: >99.0%
1217653-34-3 / benzyl (2R)-2-(aminomethyl)piperidine-1-carboxylate;hydrochloride
Basic Information
CAS
1217653-34-3
Multi CAS
No
Molecular Formula
C14H21ClN2O2
Molecular Weight
284.780000
Exact Mass
284.129156
SMILES
C1CCN([C@H](C1)CN)C(=O)OCC2=CC=CC=C2.Cl
InChI
InChI=1S/C14H20N2O2.ClH/c15-10-13-8-4-5-9-16(13)14(17)18-11-12-6-2-1-3-7-12;/h1-3,6-7,13H,4-5,8-11,15H2;1H/t13-;/m1./s1
InChIKey
RBHMFJDSNDLBIR-BTQNPOSSSA-N
Computed Properties
Structural Parameters
Heavy atom count
19
Aromatic heavy atom count
6
Fraction Csp3
0.5
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
1
Molar refractivity
77.27
TPSA
55.56
LogP / Solubility
WLOGP
2.56
MLOGP
2.26
XLogP3
2.56
Consensus LogP
2.46
Log S (ESOL)
-3.25
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.74
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.99
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)
-2.64
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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![CAS 1217656-93-3 Pyrrolo[3,4-c]pyrrole-2,3a(1H,4H)-dicarboxylic acid, tetrahydro-, 2-(1,1-diMethylethyl) 3a-ethyl ester, (3aR,6aR)-rel- molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1217656-93-3.gif)
