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CAS 52321-06-9 diethyl 1-benzylpyrrolidine-2,5-dicarboxylate molecular structure lightbox
CAS RN: 52321-06-9

diethyl 1-benzylpyrrolidine-2,5-dicarboxylate

  • Product code: SSC-159423
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 5g
  • Available purity: ≥95%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 52321-06-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥95% 0 Out of Stock Hong Kong Inquiry

52321-06-9 / diethyl 1-benzylpyrrolidine-2,5-dicarboxylate

Standard CAS: 52321-06-9 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
52321-06-9
Multi CAS
Yes
Molecular Formula
C17H23NO4
Molecular Weight
305.400000
Exact Mass
305.162708
InChI
InChI=1S/C17H23NO4/c1-3-21-16(19)14-10-11-15(17(20)22-4-2)18(14)12-13-8-6-5-7-9-13/h5-9,14-15H,3-4,10-12H2,1-2H3/t14-,15+
InChIKey
LDUSEIANLSWKPY-GASCZTMLSA-N

Computed Properties

Structural Parameters

Heavy atom count
22
Aromatic heavy atom count
6
Fraction Csp3
0.53
Rotatable bonds
6
H-bond acceptors
5
Molar refractivity
82.06
TPSA
55.84

LogP / Solubility

WLOGP
2.15
MLOGP
1.9
XLogP3
2.9
Consensus LogP
2.32
Log S (ESOL)
-2.89
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.61
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.15
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.06

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
3.5

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