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CAS 96449-93-3 5-OXO-1-(1-PHENYL-ETHYL)-PYRROLIDINE-3-CARBOXYLIC ACID molecular structure lightbox
CAS RN: 96449-93-3

5-OXO-1-(1-PHENYL-ETHYL)-PYRROLIDINE-3-CARBOXYLIC ACID

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251120 250mg / 1g / 5g / 25g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS96449-93-3
  • Purity/Analytical Methods: >99.0%
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96449-93-3 / 5-oxo-1-(1-phenylethyl)pyrrolidine-3-carboxylic acid

Standard CAS: 96449-93-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
96449-93-3
Multi CAS
No
Molecular Formula
C13H15NO3
Molecular Weight
233.260000
Exact Mass
233.105193
InChI
InChI=1S/C13H15NO3/c1-9(10-5-3-2-4-6-10)14-8-11(13(16)17)7-12(14)15/h2-6,9,11H,7-8H2,1H3,(H,16,17)
InChIKey
CFGKWSDAMXTRHE-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
17
Aromatic heavy atom count
6
Fraction Csp3
0.38
Rotatable bonds
3
H-bond acceptors
2
H-bond donors
1
Molar refractivity
62.31
TPSA
57.61

LogP / Solubility

WLOGP
1.68
MLOGP
1.48
XLogP3
0.9
Consensus LogP
1.35
Log S (ESOL)
-2.41
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.69
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.93
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)
-2.95

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5

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