CAS RN: 1231999-67-9
2,5-diiodo-1,4-benzenedicarboxaldehyde
Product Availability
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3 package records3 with current stock1 grade group
- Product code: starshine_CAS1231999-67-9
- Purity/Analytical Methods: >99.0%
1231999-67-9 / 2,5-diiodoterephthalaldehyde
Basic Information
CAS
1231999-67-9
Multi CAS
No
Molecular Formula
C8H4I2O2
Molecular Weight
385.920000
Exact Mass
385.830070
SMILES
C1=C(C(=CC(=C1I)C=O)I)C=O
InChI
InChI=1S/C8H4I2O2/c9-7-1-5(3-11)8(10)2-6(7)4-12/h1-4H
InChIKey
SATKMXRDYITSEG-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
12
Aromatic heavy atom count
6
Rotatable bonds
2
H-bond acceptors
2
Molar refractivity
62.65
TPSA
34.14
LogP / Solubility
WLOGP
2.52
MLOGP
2.24
XLogP3
2.1
Consensus LogP
2.29
Log S (ESOL)
-4.06
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.54
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.5
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-3.28
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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