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CAS 874990-36-0 ethyl (trans)-1-benzyl-4-(m-tolyl)pyrrolidine-3-carboxylate molecular structure lightbox
CAS RN: 874990-36-0

ethyl (trans)-1-benzyl-4-(m-tolyl)pyrrolidine-3-carboxylate

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Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260413 100mg / 250mg / 1g Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS874990-36-0
  • Purity/Analytical Methods: >99.0%
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874990-36-0 / ethyl 1-benzyl-4-(3-methylphenyl)pyrrolidine-3-carboxylate

Standard CAS: 874990-36-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
874990-36-0
Multi CAS
No
Molecular Formula
C21H25NO2
Molecular Weight
323.400000
Exact Mass
323.188529
InChI
InChI=1S/C21H25NO2/c1-3-24-21(23)20-15-22(13-17-9-5-4-6-10-17)14-19(20)18-11-7-8-16(2)12-18/h4-12,19-20H,3,13-15H2,1-2H3
InChIKey
IXKMMUDJRVJIIP-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
24
Aromatic heavy atom count
12
Fraction Csp3
0.38
Rotatable bonds
5
H-bond acceptors
3
Molar refractivity
95.76
TPSA
29.54

LogP / Solubility

WLOGP
3.77
MLOGP
3.34
XLogP3
3.9
Consensus LogP
3.67
Log S (ESOL)
-4.26
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.94
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.49
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.01

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3.5

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