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CAS 115445-21-1 1-Benzyl-3-(ethylamino)pyrrolidine molecular structure lightbox
CAS RN: 115445-21-1

1-Benzyl-3-(ethylamino)pyrrolidine

  • Product code: SSC-015191
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 5g
  • Available purity: ≥96%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 115445-21-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥96% 0 Out of Stock Hong Kong Inquiry

115445-21-1 / 1-benzyl-N-ethylpyrrolidin-3-amine

1-Benzyl-3-(ethylamino)pyrrolidine | DTXSID50438197 | RefChem:228000

Standard CAS: 115445-21-1 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
115445-21-1
Multi CAS
No
Molecular Formula
C13H20N2
Molecular Weight
204.310000
Exact Mass
204.162649
SMILES
CCNC1CCN(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
InChIKey
ZSIUSRJKSLXIJH-UHFFFAOYSA-N
Synonyms
1-Benzyl-3-(ethylamino)pyrrolidine DTXSID50438197 RefChem:228000 DTXCID50389019 678-000-0

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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