CAS RN: 219841-92-6
5-CYANO-2-IODOBENZOIC ACID
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20251220 | 100mg / 250mg / 1g | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS219841-92-6
- Purity/Analytical Methods: >99.0%
219841-92-6 / 5-cyano-2-iodobenzoic acid
Basic Information
CAS
219841-92-6
Multi CAS
No
Molecular Formula
C8H4INO2
Molecular Weight
273.030000
Exact Mass
272.928680
SMILES
C1=CC(=C(C=C1C#N)C(=O)O)I
InChI
InChI=1S/C8H4INO2/c9-7-2-1-5(4-10)3-6(7)8(11)12/h1-3H,(H,11,12)
InChIKey
KKYRFNJFSDWXMG-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
12
Aromatic heavy atom count
6
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
1
Molar refractivity
50.83
TPSA
61.09
LogP / Solubility
WLOGP
1.86
MLOGP
1.65
XLogP3
1.8
Consensus LogP
1.77
Log S (ESOL)
-3.01
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.14
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.1
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)
-3.06
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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