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CAS 96449-92-2 1-(4-CHLOROBENZYL)-5-OXOPYRROLIDINE-3-CARBOXYLIC ACID molecular structure lightbox
CAS RN: 96449-92-2

1-(4-CHLOROBENZYL)-5-OXOPYRROLIDINE-3-CARBOXYLIC ACID

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250503 250mg / 1g / 5g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS96449-92-2
  • Purity/Analytical Methods: >99.0%
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96449-92-2 / (3S)-1-[(4-chlorophenyl)methyl]-5-oxopyrrolidine-3-carboxylic acid

Standard CAS: 96449-92-2 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
96449-92-2
Multi CAS
Yes
Molecular Formula
C12H12CLNO3
Molecular Weight
253.680000
Exact Mass
253.050571
InChI
InChI=1S/C12H12ClNO3/c13-10-3-1-8(2-4-10)6-14-7-9(12(16)17)5-11(14)15/h1-4,9H,5-7H2,(H,16,17)
InChIKey
TUZRKETZXNMRCF-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
17
Aromatic heavy atom count
6
Fraction Csp3
0.33
Rotatable bonds
3
H-bond acceptors
2
H-bond donors
1
Molar refractivity
62.61
TPSA
57.61

LogP / Solubility

WLOGP
1.77
MLOGP
1.57
XLogP3
1.1
Consensus LogP
1.48
Log S (ESOL)
-2.59
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.92
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.14
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
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.01

Drug-likeness / Medicinal Chemistry

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

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