CAS RN: 771-05-1
1,5-Difluoro-3-iodo-2-nitrobenzene
Product Availability
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3 package records0 with current stock1 grade group
- Product code: starshine_CAS771-05-1
- Purity/Analytical Methods: >99.0%
771-05-1 / 1,5-difluoro-3-iodo-2-nitrobenzene
Basic Information
CAS
771-05-1
Multi CAS
Yes
Molecular Formula
C6F2H2InO2
Molecular Weight
284.990000
Exact Mass
284.909830
InChI
InChI=1S/C6H2F2INO2/c7-3-1-4(8)6(10(11)12)5(9)2-3/h1-2H
InChIKey
ZSKLGMYXOHTYOW-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
12
Aromatic heavy atom count
6
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
45.73
TPSA
43.14
LogP / Solubility
WLOGP
2.48
MLOGP
2.19
XLogP3
2.6
Consensus LogP
2.42
Log S (ESOL)
-3.47
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.69
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.69
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)
-2.7
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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