CAS RN: 300627-43-4
2-Iodo-4-nitro-benzonitrile
Product Availability
Choose a grade to view its available package options.
3 package records0 with current stock1 grade group
- Product code: starshine_CAS300627-43-4
- Purity/Analytical Methods: >99.0%
300627-43-4 / 2-iodo-4-nitrobenzonitrile
Basic Information
CAS
300627-43-4
Multi CAS
No
Molecular Formula
C7H3In2O2
Molecular Weight
274.020000
Exact Mass
273.923920
InChI
InChI=1S/C7H3IN2O2/c8-7-3-6(10(11)12)2-1-5(7)4-9/h1-3H
InChIKey
CDNHWNSAPDNORO-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
12
Aromatic heavy atom count
6
Rotatable bonds
1
H-bond acceptors
3
Molar refractivity
50.53
TPSA
66.93
LogP / Solubility
WLOGP
2.07
MLOGP
1.83
XLogP3
2.1
Consensus LogP
2
Log S (ESOL)
-3.15
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.3
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.28
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
Yes
CYP3A4 inhibitor
No
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
Yes
Synthetic Accessibility
1.5
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