CAS RN: 169750-99-6
(3S)-(+)-1-Benzyl-3-(ethylamino)pyrrolidine
Product Availability
Choose a grade to view its available package options.
1 package records1 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Lead Time | Inquiry |
|---|---|---|---|---|---|
| Batchno.20260327 | 200mg / 1g / 5g | Confirm by inquiry | Shanghai | 5-7 business days | Inquiry |
- Product code: ICTB1581
- Purity/Analytical Methods: >95.0%(GC)
169750-99-6 / (3S)-1-benzyl-N-ethylpyrrolidin-3-amine
Basic Information
CAS
169750-99-6
Multi CAS
No
Molecular Formula
C13H20N2
Molecular Weight
204.310000
Exact Mass
204.162649
SMILES
CCN[C@H]1CCN(C1)CC2=CC=CC=C2
InChI
InChI=1S/C13H20N2/c1-2-14-13-8-9-15(11-13)10-12-6-4-3-5-7-12/h3-7,13-14H,2,8-11H2,1H3/t13-/m0/s1
InChIKey
ZSIUSRJKSLXIJH-ZDUSSCGKSA-N
Computed Properties
Structural Parameters
Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.54
Rotatable bonds
4
H-bond acceptors
2
H-bond donors
1
Molar refractivity
63.8
TPSA
15.27
LogP / Solubility
WLOGP
1.87
MLOGP
1.65
XLogP3
1.9
Consensus LogP
1.81
Log S (ESOL)
-2.32
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.59
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.02
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
No
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
No
Synthetic Accessibility
2
Safety & Transport
Pictogram(s)
Corrosive
Signal
Danger
GHS Hazard Statements
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
P260, P264, P264+P265, P280, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P321, P363, P405, and P501
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