CAS RN: 1159826-41-1
4-AMINO-PIPERIDINE-1-CARBOXYLIC ACID BENZYL ESTER-HCl
Product Availability
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2 package records0 with current stock1 grade group
- Product code: starshine_CAS1159826-41-1
- Purity/Analytical Methods: >99.0%
1159826-41-1 / benzyl 4-aminopiperidine-1-carboxylate;hydrochloride
Benzyl 4-aminopiperidine-1-carboxylate hydrochloride | 4-amino-piperidine-1-carboxylic acid benzyl ester-hcl | 4-amino-1-n-cbz-piperidine hcl
Basic Information
CAS
1159826-41-1
Multi CAS
No
Molecular Formula
C13H19ClN2O2
Molecular Weight
270.750000
Exact Mass
270.113506
SMILES
C1CN(CCC1N)C(=O)OCC2=CC=CC=C2.Cl
InChI
InChI=1S/C13H18N2O2.ClH/c14-12-6-8-15(9-7-12)13(16)17-10-11-4-2-1-3-5-11;/h1-5,12H,6-10,14H2;1H
InChIKey
JAWUZYQLHIGNMM-UHFFFAOYSA-N
Synonyms
Benzyl 4-aminopiperidine-1-carboxylate hydrochloride
4-amino-piperidine-1-carboxylic acid benzyl ester-hcl
4-amino-1-n-cbz-piperidine hcl
MFCD09749838
benzyl 4-aminopiperidine-1-carboxylate;hydrochloride
Computed Properties
Structural Parameters
Heavy atom count
18
Aromatic heavy atom count
6
Fraction Csp3
0.46
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
72.66
TPSA
55.56
LogP / Solubility
WLOGP
2.17
MLOGP
1.92
XLogP3
2.17
Consensus LogP
2.09
Log S (ESOL)
-3
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.35
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.46
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)
-2.83
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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