CAS RN: 79887-24-4
2,5-DIIODOBENZONITRILE
Product Availability
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5 package records3 with current stock2 grade groups
- Product code: starshine_CAS79887-24-4
- Purity/Analytical Methods: >99.0%
79887-24-4 / 2,5-diiodobenzonitrile
Basic Information
CAS
79887-24-4
Multi CAS
No
Molecular Formula
C7H3I2N
Molecular Weight
354.910000
Exact Mass
354.835490
InChI
InChI=1S/C7H3I2N/c8-6-1-2-7(9)5(3-6)4-10/h1-3H
InChIKey
SXOHPRPFFZRIJO-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
10
Aromatic heavy atom count
6
H-bond acceptors
1
Molar refractivity
56.59
TPSA
23.79
LogP / Solubility
WLOGP
2.77
MLOGP
2.45
XLogP3
2.9
Consensus LogP
2.71
Log S (ESOL)
-4.23
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.47
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.26
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)
-2.92
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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![CAS 79907-44-1 [(2R,3R,4R)-2-(3,4-dihydroxyphenyl)-4-[(2R,3R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-(3,4,5-trihydroxybenzoyl)oxy-chroman-8-yl]-5,7-dihydroxy-chroman-3-yl] 3,4,5-trihydroxybenzoate molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/79907-44-1.gif)
