CAS RN: 19653-33-9
Ethyl 1-Piperidinepropionate
Product Availability
Choose a grade to view its available package options.
2 package records2 with current stock1 grade group
- Product code: ICTP1305
- Purity/Analytical Methods: >97.0%(GC)
19653-33-9 / ethyl 3-piperidin-1-ylpropanoate
Basic Information
CAS
19653-33-9
Multi CAS
No
Molecular Formula
C10H19NO2
Molecular Weight
185.260000
Exact Mass
185.141579
SMILES
CCOC(=O)CCN1CCCCC1
InChI
InChI=1S/C10H19NO2/c1-2-13-10(12)6-9-11-7-4-3-5-8-11/h2-9H2,1H3
InChIKey
MPAWVDTVWPPKJQ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Fraction Csp3
0.9
Rotatable bonds
4
H-bond acceptors
3
Molar refractivity
51.54
TPSA
29.54
LogP / Solubility
WLOGP
1.43
MLOGP
1.25
XLogP3
1.3
Consensus LogP
1.33
Log S (ESOL)
-1.62
Class (ESOL)
Soluble
Log S (Ali)
-2.11
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.53
Class (SILICOS-IT)
Moderately 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)
-2.84
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
Safety & Transport
Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
H335 (97.7%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501
