CAS RN: 261173-06-2
3-IODO-4-METHOXYANILINE HYDROCHLORIDE
Product Availability
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3 package records0 with current stock1 grade group
- Product code: starshine_CAS261173-06-2
- Purity/Analytical Methods: >99.0%
261173-06-2 / 3-iodo-4-methoxyaniline;hydrochloride
Basic Information
CAS
261173-06-2
Multi CAS
No
Molecular Formula
C7H9ClINO
Molecular Weight
285.510000
Exact Mass
284.941740
SMILES
COC1=C(C=C(C=C1)N)I.Cl
InChI
InChI=1S/C7H8INO.ClH/c1-10-7-3-2-5(9)4-6(7)8;/h2-4H,9H2,1H3;1H
InChIKey
SLPNYLFTKXGWMH-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
11
Aromatic heavy atom count
6
Fraction Csp3
0.14
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
1
Molar refractivity
57.37
TPSA
35.25
LogP / Solubility
WLOGP
2.3
MLOGP
2.04
XLogP3
2.3
Consensus LogP
2.21
Log S (ESOL)
-3.4
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.56
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.55
Class (SILICOS-IT)
Poorly 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)
-2.83
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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