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CAS 261896-27-9 trans-Ethyl 1-benzyl-4-methylpyrrolidine-3-carboxylate molecular structure lightbox
CAS RN: 261896-27-9

trans-Ethyl 1-benzyl-4-methylpyrrolidine-3-carboxylate

Product Availability

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3 package records0 with current stock1 grade group
Batch No.PackageAvailabilityInquiry
Batchno.20251026 10g Out of stock Inquiry
Batchno.20250127 1g Out of stock Inquiry
Batchno.20250928 5g Out of stock Inquiry
  • Product code: SSC-123278
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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: 1g
  • 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 261896-27-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

261896-27-9 / (3,4-dichlorophenyl)-(4-nitrophenyl)methanone

Standard CAS: 261896-27-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
261896-27-9
Multi CAS
No
Molecular Formula
C13H7Cl2NO3
Molecular Weight
296.100000
Exact Mass
294.980299
SMILES
C1=CC(=CC=C1C(=O)C2=CC(=C(C=C2)Cl)Cl)[N+](=O)[O-]
InChI
InChI=1S/C13H7Cl2NO3/c14-11-6-3-9(7-12(11)15)13(17)8-1-4-10(5-2-8)16(18)19/h1-7H
InChIKey
IFGAYPOJJFHTSW-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
19
Aromatic heavy atom count
12
Rotatable bonds
3
H-bond acceptors
3
Molar refractivity
72.99
TPSA
60.21

LogP / Solubility

WLOGP
4.13
MLOGP
3.65
XLogP3
4.5
Consensus LogP
4.09
Log S (ESOL)
-4.55
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.97
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.37
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.59

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

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