CAS RN: 35387-94-1
2-iodo-1-methoxy-3-methylbenzene
Product Availability
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2 package records0 with current stock1 grade group
- Product code: starshine_CAS35387-94-1
- Purity/Analytical Methods: >99.0%
35387-94-1 / 1-iodo-4-methoxy-2-methylbenzene
Basic Information
CAS
35387-94-1
Multi CAS
Yes
Molecular Formula
C8H9IO
Molecular Weight
248.060000
Exact Mass
247.969810
InChI
InChI=1S/C8H9IO/c1-6-4-3-5-7(10-2)8(6)9/h3-5H,1-2H3
InChIKey
PUSZVWBYGSSEJV-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
10
Aromatic heavy atom count
6
Fraction Csp3
0.25
Rotatable bonds
1
H-bond acceptors
1
Molar refractivity
50.45
TPSA
9.23
LogP / Solubility
WLOGP
2.61
MLOGP
2.3
XLogP3
2.9
Consensus LogP
2.6
Log S (ESOL)
-3.4
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.48
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.56
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
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.38
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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