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CAS 162358-08-9 diethyl 2-acetamido-2-(4-octylphenethyl)malonate molecular structure lightbox
CAS RN: 162358-08-9

diethyl 2-acetamido-2-(4-octylphenethyl)malonate

Product Availability

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250809 1g / 5g Confirm by inquiry Shanghai Inquiry
  • Product code: SSC-069900
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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 162358-08-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥95% 0 Out of Stock Shanghai Inquiry

162358-08-9 / diethyl 2-acetamido-2-[2-(4-octylphenyl)ethyl]propanedioate

Standard CAS: 162358-08-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
162358-08-9
Multi CAS
No
Molecular Formula
C25H39NO5
Molecular Weight
433.600000
Exact Mass
433.282823
SMILES
CCCCCCCCC1=CC=C(C=C1)CCC(C(=O)OCC)(C(=O)OCC)NC(=O)C
InChI
InChI=1S/C25H39NO5/c1-5-8-9-10-11-12-13-21-14-16-22(17-15-21)18-19-25(26-20(4)27,23(28)30-6-2)24(29)31-7-3/h14-17H,5-13,18-19H2,1-4H3,(H,26,27)
InChIKey
RYOKCHIAMHPMLV-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
31
Aromatic heavy atom count
6
Fraction Csp3
0.64
Rotatable bonds
15
H-bond acceptors
5
H-bond donors
1
Molar refractivity
121.66
TPSA
81.7

LogP / Solubility

WLOGP
4.52
MLOGP
4.01
XLogP3
6.5
Consensus LogP
5.01
Log S (ESOL)
-4.53
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.38
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.03
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.15

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
No
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5

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