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CAS 1249779-20-1 3-amino-1-(3-chlorobenzyl)pyrrolidin-2-one molecular structure lightbox
CAS RN: 1249779-20-1

3-amino-1-(3-chlorobenzyl)pyrrolidin-2-one

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250407 100mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS1249779-20-1
  • Purity/Analytical Methods: >99.0%
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1249779-20-1 / 3-amino-1-[(3-chlorophenyl)methyl]pyrrolidin-2-one

Standard CAS: 1249779-20-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1249779-20-1
Multi CAS
No
Molecular Formula
C11H13ClN2O
Molecular Weight
224.680000
Exact Mass
224.071641
SMILES
C1CN(C(=O)C1N)CC2=CC(=CC=C2)Cl
InChI
InChI=1S/C11H13ClN2O/c12-9-3-1-2-8(6-9)7-14-5-4-10(13)11(14)15/h1-3,6,10H,4-5,7,13H2
InChIKey
PLGPCDJXBVYACO-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.36
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
1
Molar refractivity
59.46
TPSA
46.33

LogP / Solubility

WLOGP
1.4
MLOGP
1.23
XLogP3
1.1
Consensus LogP
1.24
Log S (ESOL)
-2.28
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.41
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.52
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)
-3.1

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2

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