CAS RN: 22200-50-6
7-Iodo-4-chloroquinoline
Product Availability
Choose a grade to view its available package options.
3 package records2 with current stock1 grade group
- Product code: LINI893189
22200-50-6 / 4-chloro-7-iodoquinoline
Basic Information
CAS
22200-50-6
Multi CAS
No
Molecular Formula
C9H5ClIN
Molecular Weight
289.500000
Exact Mass
288.915520
SMILES
C1=CC2=C(C=CN=C2C=C1I)Cl
InChI
InChI=1S/C9H5ClIN/c10-8-3-4-12-9-5-6(11)1-2-7(8)9/h1-5H
InChIKey
JKZGHMPCBJVWEL-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
12
Aromatic heavy atom count
10
H-bond acceptors
1
Molar refractivity
59.47
TPSA
12.89
LogP / Solubility
WLOGP
3.49
MLOGP
3.08
XLogP3
2.8
Consensus LogP
3.12
Log S (ESOL)
-4.45
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.46
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.44
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.01
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
