CAS RN: 1440526-64-6
4-Chloro-5-iodo-2-Methoxy-benzoic acid
Product Availability
Choose a grade to view its available package options.
5 package records3 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20260529 | 100mg | In stock | Shanghai, Shenzhen, Tianjin, Wuhan, Chengdu | Inquiry |
| Batchno.20250313 | 1g | In stock | Shanghai | Inquiry |
| Batchno.20260331 | 250mg | In stock | Shanghai, Shenzhen, Tianjin, Wuhan, Chengdu | Inquiry |
| Batchno.20260228 | 25g | Out of stock | Inquiry | |
| Batchno.20250314 | 5g | Out of stock | Inquiry |
- Product code: starshine_CAS1440526-64-6
- Purity/Analytical Methods: >99.0%
1440526-64-6 / 4-chloro-5-iodo-2-methoxybenzoic acid
Basic Information
CAS
1440526-64-6
Multi CAS
No
Molecular Formula
C8H6ClIO3
Molecular Weight
312.490000
Exact Mass
311.905020
SMILES
COC1=CC(=C(C=C1C(=O)O)I)Cl
InChI
InChI=1S/C8H6ClIO3/c1-13-7-3-5(9)6(10)2-4(7)8(11)12/h2-3H,1H3,(H,11,12)
InChIKey
BXULZZPLSJNDTQ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.12
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
1
Molar refractivity
57.68
TPSA
46.53
LogP / Solubility
WLOGP
2.65
MLOGP
2.35
XLogP3
2.7
Consensus LogP
2.57
Log S (ESOL)
-3.66
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.04
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.13
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
No
Log Kp (skin permeation)
-2.74
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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aMino]-2-oxo-1-(2-phenyl-1H-benziMidazol-1-yl)ethyl]-, 1,1-diMethylethyl ester molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1440753-63-8.gif)
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