CAS RN: 2276-90-6
Iotalamic acid
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250306 | 5mg / 10mg | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS2276-90-6
- Purity/Analytical Methods: >99.0%
2276-90-6 / 3-acetamido-2,4,6-triiodo-5-(methylcarbamoyl)benzoic acid
Basic Information
CAS
2276-90-6
Multi CAS
No
Molecular Formula
C11H9I3N2O4
Molecular Weight
613.910000
Exact Mass
613.769600
SMILES
CC(=O)NC1=C(C(=C(C(=C1I)C(=O)O)I)C(=O)NC)I
InChI
InChI=1S/C11H9I3N2O4/c1-3(17)16-9-7(13)4(10(18)15-2)6(12)5(8(9)14)11(19)20/h1-2H3,(H,15,18)(H,16,17)(H,19,20)
InChIKey
UXIGWFXRQKWHHA-UHFFFAOYSA-N
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
99.25
TPSA
95.5
LogP / Solubility
WLOGP
2.52
MLOGP
2.26
XLogP3
1.9
Consensus LogP
2.23
Log S (ESOL)
-5.26
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.41
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.1
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)
-4.68
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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