CAS RN: 1261554-90-8
3-iodo-2-methylphenylacetic 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.20250418 | 250mg | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS1261554-90-8
- Purity/Analytical Methods: >99.0%
1261554-90-8 / 2-(3-iodo-2-methylphenyl)acetic acid
Basic Information
CAS
1261554-90-8
Multi CAS
No
Molecular Formula
C9H9IO2
Molecular Weight
276.070000
Exact Mass
275.964730
SMILES
CC1=C(C=CC=C1I)CC(=O)O
InChI
InChI=1S/C9H9IO2/c1-6-7(5-9(11)12)3-2-4-8(6)10/h2-4H,5H2,1H3,(H,11,12)
InChIKey
GBZDCTCZIOBMJR-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.22
Rotatable bonds
2
H-bond acceptors
1
H-bond donors
1
Molar refractivity
55.24
TPSA
37.3
LogP / Solubility
WLOGP
2.23
MLOGP
1.97
XLogP3
2.4
Consensus LogP
2.2
Log S (ESOL)
-3.19
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.43
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.54
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)
-2.82
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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