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CAS 368870-06-8 1-(4-CHLOROPHENETHYL)-5-OXO-3-PYRROLIDINECARBOXYLIC ACID molecular structure lightbox
CAS RN: 368870-06-8

1-(4-CHLOROPHENETHYL)-5-OXO-3-PYRROLIDINECARBOXYLIC ACID

Product Availability

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3 package records3 with current stock1 grade group
Batch No.PackageAvailabilityInquiry
Batchno.20260102 100mg In stock Inquiry
Batchno.20250720 1g In stock Inquiry
Batchno.20250430 250mg In stock Inquiry
  • Product code: starshine_CAS368870-06-8
  • Purity/Analytical Methods: >99.0%
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368870-06-8 / 1-[2-(4-chlorophenyl)ethyl]-5-oxopyrrolidine-3-carboxylic acid

Standard CAS: 368870-06-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
368870-06-8
Multi CAS
No
Molecular Formula
C13H14CLNO3
Molecular Weight
267.710000
Exact Mass
267.066221
InChI
InChI=1S/C13H14ClNO3/c14-11-3-1-9(2-4-11)5-6-15-8-10(13(17)18)7-12(15)16/h1-4,10H,5-8H2,(H,17,18)
InChIKey
IMVZABZPKCETQX-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
18
Aromatic heavy atom count
6
Fraction Csp3
0.38
Rotatable bonds
4
H-bond acceptors
2
H-bond donors
1
Molar refractivity
67.48
TPSA
57.61

LogP / Solubility

WLOGP
1.82
MLOGP
1.61
XLogP3
1.5
Consensus LogP
1.64
Log S (ESOL)
-2.63
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.07
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.39
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)
-3.06

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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