CAS RN: 490039-71-9
1,2-Benzenedicarbonitrile, 3,6-diiodo-
Product Availability
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3 package records3 with current stock1 grade group
- Product code: starshine_CAS490039-71-9
- Purity/Analytical Methods: >99.0%
490039-71-9 / 3,6-diiodobenzene-1,2-dicarbonitrile
Basic Information
CAS
490039-71-9
Multi CAS
No
Molecular Formula
C8H2I2N2
Molecular Weight
379.920000
Exact Mass
379.830740
InChI
InChI=1S/C8H2I2N2/c9-7-1-2-8(10)6(4-12)5(7)3-11/h1-2H
InChIKey
GLPULVKOAFQYMA-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
12
Aromatic heavy atom count
6
H-bond acceptors
2
Molar refractivity
61.31
TPSA
47.58
LogP / Solubility
WLOGP
2.64
MLOGP
2.34
XLogP3
2.7
Consensus LogP
2.56
Log S (ESOL)
-4.23
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.58
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.32
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-3.16
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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