CAS RN: 28712-49-4
2-Chloro-5-iodothiophene
Product Availability
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3 package records2 with current stock1 grade group
- Product code: starshine_CAS28712-49-4
- Purity/Analytical Methods: >99.0%
28712-49-4 / 2-chloro-5-iodothiophene
Basic Information
CAS
28712-49-4
Multi CAS
No
Molecular Formula
C4H2ClIS
Molecular Weight
244.480000
Exact Mass
243.861050
InChI
InChI=1S/C4H2ClIS/c5-3-1-2-4(6)7-3/h1-2H
InChIKey
IJEUNSXYUQTZPT-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
7
Aromatic heavy atom count
5
H-bond acceptors
1
Molar refractivity
42.05
TPSA
28.2000
LogP / Solubility
WLOGP
3.01
MLOGP
2.65
XLogP3
3.2
Consensus LogP
2.95
Log S (ESOL)
-3.78
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.74
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
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.08
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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