CAS RN: 36374-82-0
1-Iodo-2-methylnaphthalene
Product Availability
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4 package records4 with current stock1 grade group
- Product code: starshine_CAS36374-82-0
- Purity/Analytical Methods: >99.0%
36374-82-0 / 1-iodo-2-methylnaphthalene
Basic Information
CAS
36374-82-0
Multi CAS
No
Molecular Formula
C11H9I
Molecular Weight
268.090000
Exact Mass
267.974900
InChI
InChI=1S/C11H9I/c1-8-6-7-9-4-2-3-5-10(9)11(8)12/h2-7H,1H3
InChIKey
CNBKZIZVMQYNMU-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
12
Aromatic heavy atom count
10
Fraction Csp3
0.09
Molar refractivity
61.4
TPSA
0.0000
LogP / Solubility
WLOGP
3.75
MLOGP
3.31
XLogP3
4.6
Consensus LogP
3.89
Log S (ESOL)
-4.48
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.47
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.52
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.69
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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