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CAS 5363-69-9 SODIUM ITACONATE molecular structure lightbox
CAS RN: 5363-69-9

SODIUM ITACONATE

  • Product code: SSC-161003
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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 5363-69-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

5363-69-9 / disodium;2-methylidenebutanedioate

Standard CAS: 5363-69-9 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
5363-69-9
Multi CAS
Yes
Molecular Formula
C5H4NA2O4
Molecular Weight
174.060000
Exact Mass
173.990497
InChI
InChI=1S/C5H6O4.2Na/c1-3(5(8)9)2-4(6)7;;/h1-2H2,(H,6,7)(H,8,9);;/q;2*+1/p-2
InChIKey
IZZSMHVWMGGQGU-UHFFFAOYSA-L

Computed Properties

Structural Parameters

Heavy atom count
11
Fraction Csp3
0.2
Rotatable bonds
3
H-bond acceptors
4
Molar refractivity
23.77
TPSA
80.26

LogP / Solubility

WLOGP
-8.56
MLOGP
-7.54
XLogP3
-8.56
Consensus LogP
-8.22
Log S (ESOL)
4.67
Class (ESOL)
Highly soluble
Log S (Ali)
5.19
Class (Ali)
Highly soluble
Log S (SILICOS-IT)
5.95
Class (SILICOS-IT)
Highly soluble

ADME

GI absorption
Low
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)
-9.86

Drug-likeness / Medicinal Chemistry

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

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