![CAS 401822-72-8 2-[METHYL(METHYLSULFONYL) AMINO] BENZOIC ACID molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/CB5479373.gif)
CAS RN: 401822-72-8
2-[METHYL(METHYLSULFONYL) AMINO] BENZOIC 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.20250820 | 100mg / 250mg / 500mg | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS401822-72-8
- Purity/Analytical Methods: >99.0%
401822-72-8 / 2-[methyl(methylsulfonyl)amino]benzoic acid
Basic Information
CAS
401822-72-8
Multi CAS
No
Molecular Formula
C9H11NO4S
Molecular Weight
229.260000
Exact Mass
229.040879
InChI
InChI=1S/C9H11NO4S/c1-10(15(2,13)14)8-6-4-3-5-7(8)9(11)12/h3-6H,1-2H3,(H,11,12)
InChIKey
OXAJWSLXTCIFFP-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.22
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
1
Molar refractivity
56.65
TPSA
74.68
LogP / Solubility
WLOGP
0.78
MLOGP
0.69
XLogP3
0.6
Consensus LogP
0.69
Log S (ESOL)
-1.85
Class (ESOL)
Soluble
Log S (Ali)
-2
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.16
Class (SILICOS-IT)
Moderately 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)
-3.56
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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