CAS RN: 4644-61-5
Ethyl 4-Oxo-3-piperidinecarboxylate Hydrochloride
Product Availability
Choose a grade to view its available package options.
5 package records5 with current stock1 grade group
- Product code: ICTE0896
- Purity/Analytical Methods: >98.0%(HPLC)(N)
4644-61-5 / ethyl 4-oxopiperidine-3-carboxylate;hydrochloride
Basic Information
CAS
4644-61-5
Multi CAS
Yes
Molecular Formula
C8H14CLNO3
Molecular Weight
207.650000
Exact Mass
207.066221
InChI
InChI=1S/C8H13NO3.ClH/c1-2-12-8(11)6-5-9-4-3-7(6)10;/h6,9H,2-5H2,1H3;1H
InChIKey
RTYXWLMQWSFXNI-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Fraction Csp3
0.75
Rotatable bonds
2
H-bond acceptors
4
H-bond donors
1
Molar refractivity
49.86
TPSA
55.4
LogP / Solubility
WLOGP
0.15
MLOGP
0.13
XLogP3
0.15
Consensus LogP
0.14
Log S (ESOL)
-1.09
Class (ESOL)
Soluble
Log S (Ali)
-1.37
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.37
Class (SILICOS-IT)
Soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.88
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2
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