CAS RN: 261527-85-9
2-iodo-3-nitroaniline
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.20250208 | 100mg / 250mg / 1g | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS261527-85-9
- Purity/Analytical Methods: >99.0%
261527-85-9 / 2-iodo-3-nitroaniline
Basic Information
CAS
261527-85-9
Multi CAS
No
Molecular Formula
C6H5IN2O2
Molecular Weight
264.020000
Exact Mass
263.939570
SMILES
C1=CC(=C(C(=C1)[N+](=O)[O-])I)N
InChI
InChI=1S/C6H5IN2O2/c7-6-4(8)2-1-3-5(6)9(10)11/h1-3H,8H2
InChIKey
MNCRWCXZMAPTQW-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
11
Aromatic heavy atom count
6
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
1
Molar refractivity
50.23
TPSA
69.16
LogP / Solubility
WLOGP
1.78
MLOGP
1.58
XLogP3
1.7
Consensus LogP
1.69
Log S (ESOL)
-2.94
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.01
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-2.97
Class (SILICOS-IT)
Moderately soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.07
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5
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