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CAS 117-96-4 Diatrizoic Acid molecular structure lightbox
CAS RN: 117-96-4

Diatrizoic Acid

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6 package records5 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20251023 100g Out of stock Inquiry
Batchno.20260126 1g In stock Shanghai, Tianjin, Chengdu Inquiry
Batchno.20260502 1mg In stock Shanghai, Tianjin, Wuhan Inquiry
Batchno.20250902 25g In stock Shanghai, Shenzhen Inquiry
Batchno.20251219 25mg In stock Shanghai, Tianjin, Wuhan Inquiry
Batchno.20260222 5g In stock Shanghai, Tianjin Inquiry
  • Product code: ICTD1462
  • Purity/Analytical Methods: >98.0%(T)(HPLC)
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117-96-4 / 3,5-diacetamido-2,4,6-triiodobenzoic acid

Diatrizoic acid | amidotrizoic acid | DIATRIZOATE

Standard CAS: 117-96-4 Multi CAS: Yes
Basic Information Physical Properties Computed Properties Safety & Transport

Basic Information

CAS
117-96-4
Multi CAS
Yes
Molecular Formula
C11H9I3N2O4
Molecular Weight
613.910000
Exact Mass
613.769600
SMILES
CC(=O)NC1=C(C(=C(C(=C1I)C(=O)O)I)NC(=O)C)I
InChI
InChI=1S/C11H9I3N2O4/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)
InChIKey
YVPYQUNUQOZFHG-UHFFFAOYSA-N
Synonyms
Diatrizoic acid amidotrizoic acid DIATRIZOATE Urogranoic acid Amidotrizoate

Physical Properties

Melting Point
>250 > 300 °C
Physical Description
Solid
Appearance
WHITE POWDER Crystals from dilute dimethylformide Crystals from ethanol (aqueous)
State
Solid
Storage Conditions
Protect from light. Store at 20-25 °C (68-77 °F); avoid excessive heat.

Computed Properties

Structural Parameters

Heavy atom count
20
Aromatic heavy atom count
6
Fraction Csp3
0.18
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
3
Molar refractivity
100.16
TPSA
95.5

LogP / Solubility

WLOGP
3.12
MLOGP
2.79
XLogP3
1.8
Consensus LogP
2.57
Log S (ESOL)
-5.63
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.84
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.6
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-4.25

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

Safety & Transport

Pictogram(s)
Irritant Health Hazard
Signal
Danger
GHS Hazard Statements
H317 (90%): May cause an allergic skin reaction [Warning Sensitization, Skin] H334 (90%): May cause allergy or asthma symptoms or breathing difficulties if inhaled [Danger Sensitization, respiratory]
Precautionary Statement Codes
P233, P260, P261, P271, P272, P280, P284, P302+P352, P304+P340, P321, P333+P317, P342+P316, P362+P364, P403, and P501

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