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CAS 953-26-4 Ethyl 4-nitrocinnamate molecular structure lightbox
CAS RN: 953-26-4

Ethyl 4-nitrocinnamate

  • Product code: SSC-210630
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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: 25g
  • Available purity: ≥98%
  • 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 953-26-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
25g ≥98% 0 Out of Stock Beijing Inquiry

953-26-4 / ethyl 3-(4-nitrophenyl)prop-2-enoate

Standard CAS: 953-26-4 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
953-26-4
Multi CAS
Yes
Molecular Formula
C11H11NO4
Molecular Weight
221.210000
Exact Mass
221.068808
InChI
InChI=1S/C11H11NO4/c1-2-16-11(13)8-5-9-3-6-10(7-4-9)12(14)15/h3-8H,2H2,1H3
InChIKey
PFBQVGXIMLXCQB-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.18
Rotatable bonds
4
H-bond acceptors
4
Molar refractivity
58.76
TPSA
69.44

LogP / Solubility

WLOGP
2.17
MLOGP
1.91
XLogP3
2.8
Consensus LogP
2.29
Log S (ESOL)
-2.59
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.94
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.38
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
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.53

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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