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CAS 20567-38-8 4,5-DIMETHOXY-2-NITROCINNAMIC ACID molecular structure lightbox
CAS RN: 20567-38-8

4,5-DIMETHOXY-2-NITROCINNAMIC ACID

  • Product code: SSC-096876
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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: ＞97%
  • 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 20567-38-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ＞97% 0 Out of Stock Beijing Inquiry

20567-38-8 / (E)-3-(4,5-dimethoxy-2-nitrophenyl)prop-2-enoic acid

Standard CAS: 20567-38-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
20567-38-8
Multi CAS
No
Molecular Formula
C11H11NO6
Molecular Weight
253.210000
Exact Mass
253.058637
SMILES
COC1=C(C=C(C(=C1)/C=C/C(=O)O)[N+](=O)[O-])OC
InChI
InChI=1S/C11H11NO6/c1-17-9-5-7(3-4-11(13)14)8(12(15)16)6-10(9)18-2/h3-6H,1-2H3,(H,13,14)/b4-3+
InChIKey
BZIRMMAJZSOLEW-ONEGZZNKSA-N

Computed Properties

Structural Parameters

Heavy atom count
18
Aromatic heavy atom count
6
Fraction Csp3
0.18
Rotatable bonds
5
H-bond acceptors
5
H-bond donors
1
Molar refractivity
62.87
TPSA
98.9

LogP / Solubility

WLOGP
1.71
MLOGP
1.51
XLogP3
1.6
Consensus LogP
1.61
Log S (ESOL)
-2.4
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.87
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.32
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.05

Drug-likeness / Medicinal Chemistry

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

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