CAS RN: 111390-22-8
3-(Ethylamino)pyrrolidine
Product Availability
Choose a grade to view its available package options.
3 package records2 with current stock2 grade groups
- Product code: ICTE0431
- Purity/Analytical Methods: >97.0%(GC)
111390-22-8 / N-ethylpyrrolidin-3-amine
3-(Ethylamino)pyrrolidine | RefChem:495180 | 679-979-7
Basic Information
CAS
111390-22-8
Multi CAS
Yes
Molecular Formula
C6H14N2
Molecular Weight
114.190000
Exact Mass
114.115698
SMILES
CCNC1CCNC1
InChI
InChI=1S/C6H14N2/c1-2-8-6-3-4-7-5-6/h6-8H,2-5H2,1H3
InChIKey
OPCPWFHLFKAUEA-UHFFFAOYSA-N
Synonyms
3-(Ethylamino)pyrrolidine
RefChem:495180
679-979-7
N-ethylpyrrolidin-3-amine
MFCD00191357
Computed Properties
Structural Parameters
Heavy atom count
8
Fraction Csp3
1
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
2
Molar refractivity
34.95
TPSA
24.06
LogP / Solubility
WLOGP
-0.04
MLOGP
-0.05
XLogP3
-0.1
Consensus LogP
-0.06
Log S (ESOL)
-0.39
Class (ESOL)
Very soluble
Log S (Ali)
-0.47
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.61
Class (SILICOS-IT)
Very 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)
-3.45
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2
Safety & Transport
Pictogram(s)
Flammable
Corrosive
Signal
Danger
GHS Hazard Statements
H226 (100%): Flammable liquid and vapor [Warning Flammable liquids]
H314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]
H318 (100%): Causes serious eye damage [Danger Serious eye damage/eye irritation]
Precautionary Statement Codes
P210, P233, P240, P241, P242, P243, P260, P264, P264+P265, P280, P301+P330+P331, P302+P361+P354, P303+P361+P353, P304+P340, P305+P354+P338, P316, P317, P321, P363, P370+P378, P403+P235, P405, and P501
