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CAS 90417-95-1 3-(2,4-Dinitrophenyl)propanoic acid molecular structure lightbox
CAS RN: 90417-95-1

3-(2,4-Dinitrophenyl)propanoic acid

  • Product code: SSC-202939
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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: ＞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 90417-95-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞97% 0 Out of Stock Shenzhen Inquiry

90417-95-1 / 3-(2,4-dinitrophenyl)propanoic acid

Standard CAS: 90417-95-1 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
90417-95-1
Multi CAS
Yes
Molecular Formula
C9H8N2O6
Molecular Weight
240.170000
Exact Mass
240.038236
InChI
InChI=1S/C9H8N2O6/c12-9(13)4-2-6-1-3-7(10(14)15)5-8(6)11(16)17/h1,3,5H,2,4H2,(H,12,13)
InChIKey
NJGXPGVYYHJEBT-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
17
Aromatic heavy atom count
6
Fraction Csp3
0.22
Rotatable bonds
5
H-bond acceptors
5
H-bond donors
1
Molar refractivity
55.71
TPSA
123.58

LogP / Solubility

WLOGP
1.52
MLOGP
1.34
XLogP3
1.4
Consensus LogP
1.42
Log S (ESOL)
-2.22
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.63
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.08
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)
-3.11

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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