CAS RN: 626-02-8
3-Iodophenol
Product Availability
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2 package records2 with current stock2 grade groups
- Product code: ICTI0495
- Purity/Analytical Methods: >98.0%(GC)
626-02-8 / 3-iodophenol
Basic Information
CAS
626-02-8
Multi CAS
No
Molecular Formula
C6H5IO
Molecular Weight
220.010000
Exact Mass
219.938510
InChI
InChI=1S/C6H5IO/c7-5-2-1-3-6(8)4-5/h1-4,8H
InChIKey
FXTKWBZFNQHAAO-UHFFFAOYSA-N
Physical Properties
Physical Description
White to light brown solid
State
Solid
Computed Properties
Structural Parameters
Heavy atom count
8
Aromatic heavy atom count
6
H-bond acceptors
1
H-bond donors
1
Molar refractivity
40.82
TPSA
20.23
LogP / Solubility
WLOGP
2
MLOGP
1.76
XLogP3
2.9
Consensus LogP
2.22
Log S (ESOL)
-3.02
Class (ESOL)
Poorly soluble
Log S (Ali)
-2.81
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.75
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
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.64
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
