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CAS 737-31-5 Diatrizoate sodium molecular structure lightbox
CAS RN: 737-31-5

Diatrizoate sodium

  • Product code: SSC-183116
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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: ≥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 737-31-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥98% 0 Out of Stock Beijing Inquiry

737-31-5 / sodium 3,5-diacetamido-2,4,6-triiodobenzoate

Standard CAS: 737-31-5 Multi CAS: Yes
Basic Information Physical Properties Computed Properties

Basic Information

CAS
737-31-5
Multi CAS
Yes
Molecular Formula
C11H8I3N2NAO4
Molecular Weight
635.890000
Exact Mass
635.751600
InChI
InChI=1S/C11H9I3N2O4.Na/c1-3(17)15-9-6(12)5(11(19)20)7(13)10(8(9)14)16-4(2)18;/h1-2H3,(H,15,17)(H,16,18)(H,19,20);/q;+1/p-1
InChIKey
ZEYOIOAKZLALAP-UHFFFAOYSA-M

Physical Properties

Melting Point
261-262 °C (decomposes)
Physical Description
Solid; [Merck Index] White powder
Appearance
Rhombic needles White crystals
State
Solid

Computed Properties

Structural Parameters

Heavy atom count
21
Aromatic heavy atom count
6
Fraction Csp3
0.18
Rotatable bonds
3
H-bond acceptors
4
H-bond donors
2
Molar refractivity
97.53
TPSA
98.33

LogP / Solubility

WLOGP
-1.22
MLOGP
-1.02
XLogP3
-1.22
Consensus LogP
-1.15
Log S (ESOL)
-3.03
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.9
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.14
Class (SILICOS-IT)
Poorly 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)
-7.46

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
2.5

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