CAS RN: 873386-86-8
2-Chloro-4-iodo-6-nitroaniline
Product Availability
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5 package records0 with current stock1 grade group
- Product code: starshine_CAS873386-86-8
- Purity/Analytical Methods: >99.0%
873386-86-8 / 2-chloro-4-iodo-6-nitroaniline
Basic Information
CAS
873386-86-8
Multi CAS
No
Molecular Formula
C7H4LiN2O2
Molecular Weight
298.460000
Exact Mass
297.900600
InChI
InChI=1S/C6H4ClIN2O2/c7-4-1-3(8)2-5(6(4)9)10(11)12/h1-2H,9H2
InChIKey
BHGBOSXOBVKKQJ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
12
Aromatic heavy atom count
6
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
1
Molar refractivity
55.24
TPSA
69.16
LogP / Solubility
WLOGP
2.44
MLOGP
2.15
XLogP3
2.9
Consensus LogP
2.49
Log S (ESOL)
-3.53
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.77
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.74
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)
-2.81
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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