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CAS 115445-29-9 3-(N-Acetyl-N-ethylamino)pyrrolidine molecular structure lightbox
CAS RN: 115445-29-9

3-(N-Acetyl-N-ethylamino)pyrrolidine

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250802 5G Out of stock 5-7 business days Inquiry
  • Product code: ICTA1113
  • Purity/Analytical Methods: >98.0%(T)
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115445-29-9 / N-ethyl-N-pyrrolidin-3-ylacetamide

3-(N-Acetyl-N-ethylamino)pyrrolidine | DTXSID20373324 | RefChem:275742

Standard CAS: 115445-29-9 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
115445-29-9
Multi CAS
No
Molecular Formula
C8H16N2O
Molecular Weight
156.230000
Exact Mass
156.126263
SMILES
CCN(C1CCNC1)C(=O)C
InChI
InChI=1S/C8H16N2O/c1-3-10(7(2)11)8-4-5-9-6-8/h8-9H,3-6H2,1-2H3
InChIKey
NHMWGGURJSUYGU-UHFFFAOYSA-N
Synonyms
3-(N-Acetyl-N-ethylamino)pyrrolidine DTXSID20373324 RefChem:275742 DTXCID20324356 672-224-2

Computed Properties

Structural Parameters

Heavy atom count
11
Fraction Csp3
0.88
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
1
Molar refractivity
44.34
TPSA
32.34

LogP / Solubility

WLOGP
0.22
MLOGP
0.19
XLogP3
-0.1
Consensus LogP
0.1
Log S (ESOL)
-0.81
Class (ESOL)
Very soluble
Log S (Ali)
-1
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-1.1
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)
-3.52

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)
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 (50%): 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

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