CAS RN: 85-36-9
Acetrizoic Acid
Product Availability
Choose a grade to view its available package options.
1 package records1 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20250803 | 200mg / 1g | Confirm by inquiry | Shanghai | Inquiry |
- Product code: ICTA0858
- Purity/Analytical Methods: >98.0%(T)
85-36-9 / 3-acetamido-2,4,6-triiodobenzoic acid
Basic Information
CAS
85-36-9
Multi CAS
Yes
Molecular Formula
C9H6I3NO3
Molecular Weight
556.860000
Exact Mass
556.748200
InChI
InChI=1S/C9H6I3NO3/c1-3(14)13-8-5(11)2-4(10)6(7(8)12)9(15)16/h2H,1H3,(H,13,14)(H,15,16)
InChIKey
GNOGSFBXBWBTIG-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.11
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
2
Molar refractivity
85.86
TPSA
66.4
LogP / Solubility
WLOGP
3.16
MLOGP
2.82
XLogP3
2.6
Consensus LogP
2.86
Log S (ESOL)
-5.43
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.41
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.14
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-3.88
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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